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BEGIN:VEVENT
SUMMARY:Tensor effects on the isospin excitation with random phase
approximation based on relativistic Hartree-Fock approach
DTSTART;VALUE=DATE-TIME:20170620T071500Z
DTEND;VALUE=DATE-TIME:20170620T073000Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-24@cern.ch
DESCRIPTION:Speakers: Mr. WANG\, Zhiheng (Center for Computational
Sciences\, University of Tsukuba)\nDescription: The relativistic
representation of the nuclear tensor force has been developed recently.
In order to investigate the effects of the tensor force on the isospin
excitation in a covariant way\, we added the contributions of
$\\rho$-tensor couplings to the existing random phase approximation (RPA)
based on the relativistic Hartree-Fock approach (RHF). As the first step
to study the effects of the tensor force\, we will present some results of
the RHF+RPA using the parameter set PKA1 and discuss the possible effects
of the $\\rho$-tensor couplings. And the plan for the future work will be
given.\nURL: http://indico2.riken.jp/indico/contributionDisplay.py?contri
bId=24&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=24&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Computational materials database toward discovering novel
semiconductors
DTSTART;VALUE=DATE-TIME:20170623T021500Z
DTEND;VALUE=DATE-TIME:20170623T024500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-25@cern.ch
DESCRIPTION:Speakers: Dr. KUMAGAI\, Yu (Tokyo Institute of
Technology)\nDescription: I would like to talk about our recently
developing computational materials database\, which is directed toward
discovering novel semiconductors. I first illustrate why we need to build
new database with existing databases developed by other groups. I then
explain the technical issues and how to overcome them. Finally\, I present
current status of our database.\nURL: http://indico2.riken.jp/indico/cont
ributionDisplay.py?contribId=25&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=25&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:DFT versus many-body perturbation theory for nuclear structure
DTSTART;VALUE=DATE-TIME:20170620T043000Z
DTEND;VALUE=DATE-TIME:20170620T054500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-26@cern.ch
DESCRIPTION:Speakers: Prof. COLO\, Gianluca (University of
Milano/INFN)\nDescription: The applicability of Density Functional Theory
to the nuclear case\, its many successes and the open problems\, are a
vast domain. In this contribution\, I will mainly focus on two
questions.\n \nFirst\, I will discuss how to obtain realistic values for
the bulk nuclear properties\, either within the Hartree-Fock or Kohn-Sham
scheme. It will be argued that\, so far\, only the Kohn-Sham scheme has
been able to produce nuclear saturation and reasonable nuclear binding
energies without too much of a tension with the rest of the nuclear
phenomenology\, in particular with the single-particle properties and the
nucleon effective mass.\n \nYet\, many experimental findings are not
explained within Kohn-Sham DFT. I will introduce the Green's function
methods for nuclear structure\, in particular along the idea of particle-
vibration coupling (PVC). The rationale behind it\, is that the low-lying
spectra of nuclei are indeed governed by the interplay between single-
particle and vibrational degrees of freedom. I will show applications to
giant resonances\, charge-exchange transitions and low-lying states in
odd-nuclei. I will try to draw analogies with\, e.g.\, the GW-method for
electronic systems\; more generally\, I will advocate the need of a
stronger cross-fertilizations between the study of nucleonic and
electronic systems.\nURL: http://indico2.riken.jp/indico/contributionDispl
ay.py?contribId=26&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=26&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Quantifying the impact of plasmon and paramagnon effects in
"conventional" superconductors from the first principles
DTSTART;VALUE=DATE-TIME:20170622T024500Z
DTEND;VALUE=DATE-TIME:20170622T031500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-27@cern.ch
DESCRIPTION:Speakers: Dr. AKASHI\, Ryosuke (University of
Tokyo)\nDescription: The advances in the density functional theory for
superconductors in the recent decade have paved a way to non-empirical
calculation of superconducting transition temperature (Tc) of real
materials. The theoretical extensions are also under way to include the
effect of electronic dynamical charge and spin fluctuaions with no
adjustable theoretical parameter\, which can be a first step toward a
unified first-principles treatment of superconductors--from the
conventional phonon to unconventional electron mechanisms.\n \nWith our
recent first-principles results\, we exemplify how and how much the
dynamical charge fluctuation (plasmon) and spin fluctuation (paramagnon)
effects modify the Tc in the typical phonon-mediated superconductors\,
which have previously been discussed in semiempirical manners.\nURL: http:
//indico2.riken.jp/indico/contributionDisplay.py?contribId=27&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=27&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Development of the fragment molecular orbital method combined with
DFT and DFTB and applications to proteins
DTSTART;VALUE=DATE-TIME:20170623T024500Z
DTEND;VALUE=DATE-TIME:20170623T031500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-20@cern.ch
DESCRIPTION:Speakers: Dr. FEDOROV\, Dmitri (AIST)\nDescription: In the
fragment molecular orbital method (FMO)\, a molecular system is divided
into fragments\, and they are calculated in the electrostatic embedding of
the whole system. Most standard quantum-mechanical methods can be used
with FMO\, including density functional theory (DFT)\, time-dependent DFT
(TDDFT) and density-functional tight-binding (DFTB). The computational
cost of FMO is nearly linear\, enabling large scale molecular
calculations. At the DFT level\, that means hundreds or thousands of
atoms\, and at the DFTB level\, a system composed of one million atoms was
computed. The methodology of FMO will be briefly introduced and
applications will be described\, in particular\, an application to
proteins\, which brings up the question of their HOMO-LUMO gap and
metallicity of proteins as predicted by DFT and DFTB with some
functionals. The role of long range corrections and solvent is very
important for describing the electronic state of proteins.\nURL: http://in
dico2.riken.jp/indico/contributionDisplay.py?contribId=20&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=20&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Covariant density functional theory with Fock terms—role of the
non-local Fock terms
DTSTART;VALUE=DATE-TIME:20170620T024500Z
DTEND;VALUE=DATE-TIME:20170620T031500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-21@cern.ch
DESCRIPTION:Speakers: Prof. LONG\, Wenhui ()\nDescription: In this talk\, I
will briefly introduce the covariant density functional theory with Fock
terms. Firstly I will briefly introduce the theory itself\, including the
backgound\, history\, and theoretical framework. Then the discussions will
be concentrated on the role of Fock terms in nuclear structure\,
including the balance of nuclear force\, the prediction of novel
phenomena\, and the nuclear tensor force. Finally\, a short conclusion and
perspective will be given.\nURL: http://indico2.riken.jp/indico/contribut
ionDisplay.py?contribId=21&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=21&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Spin-isospin responses in low-energy
DTSTART;VALUE=DATE-TIME:20170620T070000Z
DTEND;VALUE=DATE-TIME:20170620T071500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-22@cern.ch
DESCRIPTION:Speakers: Dr. YOSHIDA\, Kenichi (Kyoto
University)\nDescription: Excitation modes associated with both spin and
isospin degrees of freedom are unique in nuclear system. I am going to
focus on the low-frequeny modes of excitation\, that can have an impact on
the beta-decay rate.\nURL: http://indico2.riken.jp/indico/contributionDis
play.py?contribId=22&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=22&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Low-order scaling methods in density functional theories
DTSTART;VALUE=DATE-TIME:20170619T043000Z
DTEND;VALUE=DATE-TIME:20170619T054500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-23@cern.ch
DESCRIPTION:Speakers: Prof. OZAKI\, Taisuke (ISSP\, Univ. of
Tokyo)\nDescription: Density functional theories (DFT) have been widely
used in chemistry and condensed matter physics\, and proven to be a
versatile theoretical tool in predicting electronic and geometrical
properties of molecules and solids. Having the success of DFT in mind\, a
next challenge is to simulate more realistic systems involving complex
interface structures such as Li ion batteries\, permanent magnets\, and
structural materials\, for which the interfaces and grain boundaries play
a crucial role in determining the performance of devices. Computational
models for these systems may consist of several thousand atoms at least\,
and oversimplified models may lose fundamental physical processes
determining the performance of devices. However\, such a simulation tends
to be hampered by the computational complexity of DFT calculations which
intrinsically scales as O(N3)\, where N is the number of atoms in the
system under investigation. Here\, we report our development of low-order
scaling methods in DFT based on quantum nearsightedness of electron\,
whose computational scaling is lower than the cube of the number of atoms
N [1-5\,13]\, towards realistic large-scale simulations. An approximate
O(N) method based on a Krylov subspace technique [2] and a numerimcally
exact low-order scaling method [4] will be introduced in details together
with illustrative applications [8-12]. It will be also shown that the
idea based on the quantum nearsightedness can be applied to developments
of an O(N) non-equibrium Green’s function (NEGF) method and a nearly
exact exchange functional [5]. Furthermore\, a novel parallelization
method has been developed based on an inertia tensor moment method to
realize large-scale DFT calculations on massively parallel computers
typified by the K-computer [6\,7].\n\nReferences\n[1] T. Ozaki\, Phys.
Rev. B 67\, 155108\, (2003).\n[2] T. Ozaki\, Phys. Rev. B 74\, 245101
(2006). \n[3] T. Ozaki\, Phys. Rev. B 75\, 035123 (2007).\n[4] T. Ozaki\,
Phys. Rev. B 82\, 075131 (2010).\n[5] M. Toyoda and T. Ozaki\, Phys. Rev.
A 83\, 032515 (2011).\n[6] T.V.T. Duy and T. Ozaki\, Comput. Phys. Commun.
185\, 777 (2014).\n[7] T.V.T. Duy and T. Ozaki\, Comput. Phys. Commun.
185\, 153 (2014). \n[8] H. Sawada\, S. Taniguchi\, K. Kawakami\, and T.
Ozaki\, Modelling Simul. Mater. Sci. Eng. 21\, 045012 (2013).\n[9] T.
Ohwaki\, M. Otani\, and T. Ozaki\, J. Chem. Phys. 140\, 244105
(2014).\n[10] T. Ohwaki\, M. Otani\, T. Ikeshoji\, and T. Ozaki\, J. Chem.
Phys. 136\, 134101 (2012).\n[11] H. Jippo\, T. Ozaki\, and M. Ohfuchi\,
Appl. Phys. Express 7\, 025101 (2014).\n[12] H Jippo\, T Ozaki\, S Okada\,
M Ohfuchi\, J. Appl. Phys. 120\, 154301 (2016).\n[13] http://www.openmx-
square.org/\nURL: http://indico2.riken.jp/indico/contributionDisplay.py?co
ntribId=23&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=23&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Linear Scaling Solvers for Density Functional Theory Calculations
DTSTART;VALUE=DATE-TIME:20170619T024500Z
DTEND;VALUE=DATE-TIME:20170619T031500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-28@cern.ch
DESCRIPTION:Speakers: Dr. DAWSON\, William (RIKEN)\nDescription: The theory
of matrix functions is a well developed framework with a wide range of
applications including differential equations\, graph theory\, and
electronic structure calculations. One particularly important application
area is diagonalization free methods in density functional theory
calculations. When the input and output of the matrix function are
sparse\, methods based on polynomial expansions can be used to compute
matrix functions in linear time. In this talk\, we present a library based
on these methods that can compute a variety of matrix functions. We will
describe the algorithms at the heart of this library\, and show how can be
integrated into a variety of programs to enable large scale
calculations.\nURL: http://indico2.riken.jp/indico/contributionDisplay.py?
contribId=28&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=28&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Describing Quantum Phases of Matter and their Dynamics within
Density Functional Theory and Time-Dependent Density Functional Theory
DTSTART;VALUE=DATE-TIME:20170619T003000Z
DTEND;VALUE=DATE-TIME:20170619T014500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-29@cern.ch
DESCRIPTION:Speakers: Prof. GROSS\, E.K.U. (Max Planck Institute of
Microstructure Physics)\nDescription: After an overview of the basic
concepts of standard ground-state density functional theory (DFT) as well
as time-dependent DFT (TDDFT)\, the description of quantum phases\, such
as magnetism and superconductivity will be addressed within this
framework. The idea is to include the order parameter describing the
respective phases explicitly [1\,2] in the exchange-correlation functional
of DFT/TDDFT. As a real-world example\, the laser-induced demagnetization
of ferromagnets [3] and the ultrafast magnetization transfer between
sublattices of some Heusler compounds [4] will be calculated by real-time
TDDFT. Furthermore\, some thoughts will be presented on how to tackle
topological phases of matter in a DFT/TDDFT framework [5]\, exemplified by
the Berry phase [6] associated with the Beyond-Born-Oppenheimer
description [7] of molecular motion.\n\n[1] O.J. Wacker\, R. Kuemmel\,
E.K.U. Gross\, Phys. Rev. Lett. 73\, 2915 (1994).\n[2] F.G. Eich\, E.K.U.
Gross\, Phys. Rev. Lett. 111\, 156401 (2013).\n[3] K. Krieger\, J.K.
Dewhurst\, P. Elliott\, S. Sharma\, E.K.U. Gross\, JCTC 11\, 4870
(2015).\n[4] P. Elliott\, T. Müller\, J. K. Dewhurst\, S. Sharma\, E. K.
U. Gross\, Scientific Repts 6\, 38911(2016).\n[5] R. Requist\, E.K.U.
Gross\, Phys. Rev. Lett. 117\, 193001 (2016).\n[6] S.K. Min\, A. Abedi\,
K.S. Kim\, E.K.U. Gross\, Phys. Rev. Lett. 113\, 263004 (2014).\n[7] A.
Abedi\, N.T. Maitra\, E.K.U. Gross\, Phys. Rev. Lett. 105\, 123002
(2010).\nURL: http://indico2.riken.jp/indico/contributionDisplay.py?contri
bId=29&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=29&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:The role of tensor force in heavy-ion fusion dynamics
DTSTART;VALUE=DATE-TIME:20170619T021500Z
DTEND;VALUE=DATE-TIME:20170619T024500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-1@cern.ch
DESCRIPTION:Speakers: Dr. GUO\, Lu (University of CAS)\nDescription: The
tensor interaction is of current interests in nuclear physics. It could
play a major role in structure\, in particular away from stability\, as
well as in reaction. We systematically investigate the effect of tensor
force on the fusion cross-section and Coulomb barrier in heavy-ion fusion
dynamics within the symmetry-unrestricted three-dimensional time-dependent
Hartree-Fock (TDHF) theory. The full version of Skyrme interaction\,
including the terms from the tensor force\, is incorporated in our TDHF
implementation. We found that the Coulomb barrier is systematically
increased by the inclusion of tensor force for the spin-unsaturated
systems\, and has better agreement with the experiments than those without
the tensor force included. A notable effect for the fusion cross-section
is observed in the spin-unsaturated systems\, and its agreement with
experiments is significantly improved by the inclusion of tensor force.
These effects of tensor force in fusion dynamics is attributed to the
shift of low-lying vibration states with the inclusion of tensor
force.\nURL: http://indico2.riken.jp/indico/contributionDisplay.py?contrib
Id=1&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=1&confI
d=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Spin and Spin-isospin responses in N=Z nuclei and Isoscalar pairing
correlations
DTSTART;VALUE=DATE-TIME:20170620T064500Z
DTEND;VALUE=DATE-TIME:20170620T070000Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-0@cern.ch
DESCRIPTION:Speakers: Prof. SAGAWA\, HIROYUKI (RIKEN/UNIVERSITY OF
AIZU)\nDescription: The spin magnetic dipole transitions and the neutron-
proton spin-spin correlations in $sd-$shell even-even nuclei with $N=Z$
are investigated using shell model wave functions. The isoscalar (IS)
spin-triplet pairing correlation provides a substantial quenching effect
on the spin magnetic dipole transitions\, especially on the isovector (IV)
ones. Consequently\, an enhanced isoscalar spin-triplet pairing
interaction influences the proton-neutron spin-spin correlation deduced
from the difference between the IS and the IV sum rule strengths. The
effects of the higher configuration mixings\, exchange currents and
Δ(Δ(33) resonance)-hole coupling are also examined in the spin
transitions and the spin-spin correlations of the ground states.\nURL: htt
p://indico2.riken.jp/indico/contributionDisplay.py?contribId=0&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=0&confI
d=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Anderson-Bogoliubov phonon in inner crust of neutron stars
DTSTART;VALUE=DATE-TIME:20170622T073000Z
DTEND;VALUE=DATE-TIME:20170622T074500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-3@cern.ch
DESCRIPTION:Speakers: Dr. INAKURA\, Tsunenori (Niigata
University)\nDescription: Background: The Anderson-Bogoliubov (AB)
phonon\, called also the superfluid phonon\, has attracted attentions
since it may influence the thermal conductivity and other properties of
inner crust of neutron stars. However\, there are limited number of
microscopic studies of the AB phonon where the presence of lattice nuclei
is explicitly taken into account.\n\nPurpose: We intend to clarify how the
presence of lattice nuclei affects the AB phonon in order to obtain
microscopic information relevant to the coupling between the AB phonon and
the lattice phonon.\n \nMethods: The Hartree-Fock-Bogoliubov model and
the quasiparticle random-phase approximation formulated in a spherical
Wigner-Seitz cell are adopted to describe neutron superfluidity and
associated collective excitations. We perform systematic numerical
calculations for dipole excitation by varying the neutron chemical
potential and the number of protons in a cell.\n\nResults: The model
predicts systematic emergence of the dipole AB phonon mode\, which
however exhibits strong suppression of phonon amplitude inside the
nucleus. We find also that the phonon amplitude around the nuclear surface
varies as the neutron density. At higher densities the AB phonon mode
exhibits behaviour similar to the pygmy dipole resonance in neutron-rich
nuclei.\n\nConclusions: The dipole AB phonon mode does not penetrate into
the lattice nuclei. This suggests that the coupling between the AB phonon
and the lattice phonon may be weak. It also may depend on the neutron
density in a non-trivial way.\nURL: http://indico2.riken.jp/indico/contrib
utionDisplay.py?contribId=3&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=3&confI
d=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Exact time-dependent Kohn-Sham potentials in electron-scattering
processes
DTSTART;VALUE=DATE-TIME:20170619T073000Z
DTEND;VALUE=DATE-TIME:20170619T074500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-2@cern.ch
DESCRIPTION:Speakers: Dr. SUZUKI\, Yasumitsu (Tokyo University of
Science)\nDescription: Time-dependent density functional theory (TDDFT) is
one of the most useful first-principles approaches to study the real-time
many-body electron dynamics. However\, the validity of its application to
the electron-scattering processes has not been clear because of the lack
of knowledge whether the current available exchange-correlation (XC)
functional is reliable for such situations. In this study we have computed
the exact time-dependent Kohn-Sham potential in the one-dimensional two-
electron scattering system that models electron - hydrogen scattering. We
will present the analysis of them and the idea how to refine their
approximation.\nURL: http://indico2.riken.jp/indico/contributionDisplay.py
?contribId=2&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=2&confI
d=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:A novel method to predict densities of amorphous materials from
first-principles calculations
DTSTART;VALUE=DATE-TIME:20170620T063000Z
DTEND;VALUE=DATE-TIME:20170620T064500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-5@cern.ch
DESCRIPTION:Speakers: Mr. FURUKAWA\, Yoritaka (The Univesity of
Tokyo)\nDescription: First-principles calculations had not ever been
performed to predict the densities of amorphous materials. This was due to
the fact that because of the disordered nature of amorphous materials\,
their atomic configurations are completely different from one sample to
another\, and thus there is no one-to-one correspondence between the
densities and the total energies. In our study\, to remedy this problem\,
we have devised a novel method which employs the density functional theory
(DFT) and the Car-Parrinello molecular dynamics method based on the DFT.
We have applied it to amorphous silicon and found that the determined
density and its bulk modulus are in good agreement with experiment. The
results suggest the validity of the proposed method.\nURL: http://indico2.
riken.jp/indico/contributionDisplay.py?contribId=5&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=5&confI
d=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:A unified description for strange quark matter objects
DTSTART;VALUE=DATE-TIME:20170622T074500Z
DTEND;VALUE=DATE-TIME:20170622T080000Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-4@cern.ch
DESCRIPTION:Speakers: Dr. XIA\, Cheng-Jun (Ningbo Institute of Technology\,
Zhejiang University)\nDescription: A unied description for strange quark
matter (SQM) objects ranging from strangelets to strange stars is
presented\, i.e.\, the UDS model. The important differences on the
properties of SQM objects resulted from introducing the UDS model and
conventional treatments are discussed. The previously neglected effects
such as charge screening\, quark depletion\, and electrons in conventional
treatments are found to be important for the charge properties and
stability of strangelets as well as the surface structures of strange
stars\, which are now well addressed in the UDS model.\nURL: http://indico
2.riken.jp/indico/contributionDisplay.py?contribId=4&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=4&confI
d=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Improving usability of DFT codes by using GUI software C-Tools
DTSTART;VALUE=DATE-TIME:20170620T061500Z
DTEND;VALUE=DATE-TIME:20170620T063000Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-7@cern.ch
DESCRIPTION:Speakers: Dr. YOSHIZAWA\, Kanako (Research Organization for
Information Science &\; Technology)\nDescription: We develop GUI
software C-Tools [1] to improve the usability of DFT codes for materials.
There are a variety of DFT codes with each strength\, and to combine the
strength we have to transfer among the codes. For this purpose\, we have
developed an input format conversion system\, named as C-Tools\, with a
developed unified input format in XML as a common interlanguage among
various formats. C-Tools can convert the input files between different
codes and can generate an input file from a structure file for a material.
The input files can be easily created by clicking the [load] and [save]
button. Now C-Tools supports the five file formats for DFT codes\, xTAPP
[2]\, OpenMX [3]\, RSDFT [4]\, VASP [5]\, and Quantum ESPRESSO (PWscf)
[6]. We can use C-Tools for performance analysis of DFT codes in HPCI
system. We show the results in K computer.\n\n[1] http://ma.cms-
initiative.jp/en/application-list/tapioca.\n[2] Yoshihide Yoshimoto\, TAPP
consortium tapp@cms.phys.s.u-tokyo.ac.jp.\n[3] T. Ozaki\, H. Kino\, J.
Yu\, M.J. Han\, N. Kobayashi\, M. Ohfuti\, F. Ishii\, T. Ohwaki\, H.Weng\,
Computer code OpenMX. http://www.openmx-square.org/.\n[4] J.-I. Iwata\,
D. Takahashi\, A. Oshiyama\, B. Boku\, K. Shiraishi\, S. Okada\, and K.
Yabana\, J. Comput. Phys. 229\, 2339 (2010).\; http://ma.cms-
initiative.jp/ja/listapps/rsdft/.\n[5] http://www.vasp.at.\n[6] http://www
.quantum-espresso.org.\nURL: http://indico2.riken.jp/indico/contributionDi
splay.py?contribId=7&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=7&confI
d=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Cluster multipole theory for anomalous Hall effect in
antiferromagnets
DTSTART;VALUE=DATE-TIME:20170622T081500Z
DTEND;VALUE=DATE-TIME:20170622T083000Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-6@cern.ch
DESCRIPTION:Speakers: Dr. SUZUKI\, Michi-To (RIKEN-CEMS)\nDescription: The
modern formalism of the intrinsic anomalous Hall conductivity (AHC)
provides profound insight into the AHE being closely related to the
topology of one-electron energy bands [1\,2]. Whereas the AHE is usually
observed in ferromagnets and explained as an outcome of the macroscopic
dipole magnetization\, the AHE has been studied also for certain
noncollinear AFM states by first-principles calculations [3\,4].
Furthermore\, a large AHC was recently discovered for the AFM states in
Mn3Z (Z=Sn\, Ge)\, whose magnetic geometry has no uniform magnetization
[5-7]. \n We identified the antiferromagnetic (AFM) structures which
induce the anomalous Hall effect (AHE) in spite of no net magnetization by
introducing a novel concept\, cluster multipole (CMP)\, to characterize
macroscopic magnetization of antiferromagnets [8]. We applied the CMP
theory to the noncollinear AFM states of Mn3Z (Z=Sn\, Ge) and Mn3Ir and
show that the AHE is associated with the cluster octupole moments which
belong to the same symmetry as the magnetic dipole moments. We further
compared the AHE in Mn3Z and bcc-Fe based on first-principles calculations
and find out their similarity with respect to the CMP moments. The theory
thus can also deal with the AHE in antiferromagnets on an equal footing
with that of simple ferromagnets.\n\n[1] N. Nagaosa\, J. Sinova\, S.
Onoda\, A. MacDonald\, and N. Ong\, Rev. Mod. Phys.\, 82\, 1539
(2010).\n[2] D. Xiao\, M.-C. Chang\, and Q. Niu\, Rev. Mod. Phys.\, 82\,
1959 (2010).\n[3] H. Chen\, Q. Niu\, and A. H. MacDonald\, Phys. Rev.
Lett.\, 112\, 017205 (2014).\n[4] J. Kübler and C. Felser\, Europhys.
Lett.\, 112\, 017205 (2014).\n[5] S. Nakatsuji\, N. Kiyohara\, and T.
Higo\, Nature\, 527\, 212 (2015).\n[6] N. Kiyohara\, T. Tomita\, and S.
Nakatsuji\, Phys. Rev. Appl.\, 5\, 064009 (2016).\n[7] A. K. Nayak et
al.\, Sci. Adv.\, 2\, e1501870 (2016).\n[8] M.-T. Suzuki\, T. Koretsune\,
M. Ochi\, R. Arita\, Phys. Rev. B\, 95\, 094406 (2017).\nURL: http://indic
o2.riken.jp/indico/contributionDisplay.py?contribId=6&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=6&confI
d=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Momentum-space quasiparticle RPA calculation with Skyrme energy
density functional for rotating weakly-bound nuclei
DTSTART;VALUE=DATE-TIME:20170622T080000Z
DTEND;VALUE=DATE-TIME:20170622T081500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-8@cern.ch
DESCRIPTION:Speakers: Prof. YAMAGAMI\, Masayuki (University of
Aizu)\nDescription: We have constructed a new computer code for
quasiparticle RPA (QRPA) calculation with Skyrme energy density
functional. The matrix QRPA equation is diagonalized by the canonical
basis of the Hartree-Fock-Bogoliubov states that break the spatial axial
symmetry and the time-reversal symmetry. By using the Fourier-series
expansion method\, we can reduce the memory size and the computational
time of calculations for rotating weakly-bound nuclei.\nWith this code\,
we discuss low-frequency quadrupole vibrations of weakly-bound nuclei
around 40Mg. These nuclei have quadrupole deformation due to the broken
magic number N=28. We emphasize that the coupling to the fluctuation of
quadrupole pairing field generates the K=0 mode of quadrupole vibration.
Eventually\, this mode has strong sensitivity to the collective rotation.
The microscopic structure will be clarified.\nURL: http://indico2.riken.jp
/indico/contributionDisplay.py?contribId=8&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=8&confI
d=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Band unfolding calculations compared with ARPES experiments:
Examples of Ni1/3TiS2 and twisted-bilayer graphene
DTSTART;VALUE=DATE-TIME:20170620T073000Z
DTEND;VALUE=DATE-TIME:20170620T074500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-11@cern.ch
DESCRIPTION:Speakers: Dr. MATSUSHITA\, Yu-ichiro (The University of
Tokyo)\nDescription: Electronic band structure calculations based on the
density-functional theory (DFT) collaborating with Angle-Resolved-Photo-
Emission Spectroscopy (ARPES) measurements is a very powerful tool to
investigate the electronic properties of condensed matters. However\, we
often face a big problem of the “band folding”\, when we use the
supercell scheme. The folded and “dense” electronic bands in the
supercell Brillouin zone are not similar to the experimentally obtained
band structures by ARPES anymore\, which makes it difficult to compare
them directly. Recently band unfolding method was proposed and used for
many systems. In our recent studies\, we applied the band unfolding method
to Ni1/3TiS2 and compared it with the state of the art ARPES measurement.
We have found that our band unfolding calculations give excellent
agreement with the experiments\, exhibiting the usefulness and validity of
the band unfolding method. We have also applied the method to twisted-
bilayer graphene.\nURL: http://indico2.riken.jp/indico/contributionDisplay
.py?contribId=11&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=11&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Effect of Stacking Interactions and Conformation on Polymer
Polarizability
DTSTART;VALUE=DATE-TIME:20170619T081500Z
DTEND;VALUE=DATE-TIME:20170619T083000Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-10@cern.ch
DESCRIPTION:Speakers: Dr. MOORTHI\, Krzysztof (Mitsui Chemicals\,
Inc.)\nDescription: The Long-Range Corrected density functionals (LC-
DF)[1] represent dynamical polarizabilities of medium-sized organic and
metal-organic compounds with very good accuracy.[4\,5] The functional with
100% of Hartree−Fock (HF) exchange at long-range\, LC-BLYP[2]\,
performs best for aromatic compounds and CAM-B3LYP[3] for saturated
compounds. These excellent benchmark results motivated us to apply LC-
DF’s to study optical properties of polymers. If repeat unit models are
corrected for end-effects\, refractive index and Abbe number of large
number of non-conjugated polymers is represented with very good accuracy\,
for example\, for polystyrene (PS)\, poly(methyl methacrylate) and CYTOP
wavelength-dependent refractive indices exceptionally good agreement (rmsd
within 0.004).[6] The latter results\, as well as some tendency to
overestimate refractive index in polymers rich in large aromatic
moieties\, prompted us to study how stacking between aromatic moieties
affects polarizability.[7] We study diads (dimers) with aromatic
substituents containing six to fourteen pi electrons. The stacking of
aromatic substituents in meso-tg\, racemo-tg and racemo-tt conformers
causes polarizability decrease relative to conformers\, in which
substituents are separated\, for example\, meso-tg. The polarizability
reduction is more pronounced in larger aromatic systems. In PS\, the
experiment [8] and simulations [9] suggest that meso-tg\, racemo-tg and
racemo-tt diads are favored\, in which no stacking of phenylenes is
observed. Consequently\, the refractive index based on (simulated and
experimental) diad populations\, is practically the same as the monomer-
based refractive index\, with both values in excellent agreement with the
experimental value of 1.592.[6] We extend this analysis to\, among
others\, poly(ethylene terephthalate)\, for which a nonbonded dimer model
similar to that of parallel displaced benzene dimer predicts refractive
index in excellent agreement with experiment. From the knowledge of
polarizability changes upon stacking\, and conformer population\,
estimation of this effect in condensed systems appears possible.\n\n[1] H.
Iikura\, T. Tsuneda\, T. Yanai\, K. Hirao J. Chem. Phys. 2001\, 115\,
3540−3544.\n[2] H. Sekino\, Y. Maeda\, M. Kamiya\, K. Hirao J. Chem.
Phys. 2007\, 126\, 411 014107.\n[3] T. Yanai\, D.P. Tew\, N.C. Handy Chem.
Phys. Lett. 2004\, 393\, 51−57.\n[4] S. Maekawa\, K. Moorthi J. Chem.
Eng. Data 2014\, 59\, 3160−3166.\n[5] S. Maekawa\, K. Moorthi\, Y.
Shigeta J. Comp. Chem. 2016\, 37\, 2759\n[6] S. Maekawa\, K. Moorthi\, J.
Phys. Chem. B\, 2016\, 120\, 2507-2516.\n[7] K. Moorthi\, S. Maekawa\, in
preparation.\n[8] M. Dunbar\, B. Novak\, K. Schmidt-Rohr Solid State
Nucl. Magn. Reson. 1998\, 12\,119-137.\n[9] G.G. Vogiatzis\, D.N.
Theodorou Macromolecules 2014\, 47\, 387-404.\nURL: http://indico2.riken.j
p/indico/contributionDisplay.py?contribId=10&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=10&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Maxwell+TDDFT multiscale method for light-matter interaction:
light propagation in the microscopic semiconducting crystal
DTSTART;VALUE=DATE-TIME:20170619T074500Z
DTEND;VALUE=DATE-TIME:20170619T080000Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-13@cern.ch
DESCRIPTION:Speakers: Mr. UEMOTO\, Mitsuharu (University of
Tsukuba)\nDescription: Due to the rapid growth of the computing
resources\, the large-scale simulation of the light matter interaction
between the microscopic objects and intense light field becomes possible.
The first principle time-dependent density functional theory (TDDFT) is a
powerful tool to compute the optical properties of solids in the intense
electric field. On the other hand\, the finite-difference time-domain
(FDTD) is also well used to solve the electromagnetic field problems by
the microscopic materials. In this work\, we have been developing the
Maxwell+TDDFT multiscale technique combining the TDDFT and FDTD method to
treat propagation and scattering of the intense laser pulses. In our
approach\, the light field is calculated by the FDTD-like formalism
defined on the macroscopic grid. At each macroscopic point\, the TDDFT
based electron dynamics calculation is employed. At this time\, we will
introduce the demonstration of this method to problems that require 1D\,
2D\, and 3D description for light propagations.\nURL: http://indico2.riken
.jp/indico/contributionDisplay.py?contribId=13&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=13&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Finite amplitude method for triaxially deformed superfluid nuclei
DTSTART;VALUE=DATE-TIME:20170619T080000Z
DTEND;VALUE=DATE-TIME:20170619T081500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-12@cern.ch
DESCRIPTION:Speakers: Dr. WASHIYAMA\, Kouhei (Center for Computational
Sciences\, University of Tsukuba)\nDescription: Our goal is to construct a
microscopic quadrupole collective Hamiltonian model to treat large-
amplitude shape fluctuation and shape mixing in nuclei. This model
consists of the constrained density functional theory (Hartree-Fock-
Bogoliubov) and local quasiparticle random phase approximation (LQRPA)
based on DFT with Skyrme functionals. Since QRPA calculations for deformed
nuclei require large resources of computations\, QRPA for triaxially
deformed nuclei is currently not available. The finite amplitude method
(FAM) was proposed [1]\, and then has been applied to wide range of nuclei
[2-5]. Main advantages of FAM are that functional derivative of
Hamiltonian as the residual interactions\, which requires large
computations\, is replaced with a finite-difference form\, and
construction and diagonalization of huge QRPA matrices are avoided by
using an iterative method. These two advantages considerably reduce the
computational cost for performing QRPA calculations\, especially for
deformed nuclei.\nAs a first step to construct the microscopic collective
Hamiltonian mentioned above\, we develop a computer code of FAM QRPA for
triaxial nuclei with the full Skyrme energy density functionals. In this
contribution\, we will present results of multipole strength functions and
sum rules of triaxial nuclei such as 110Ru.\n\n[1] T. Nakatsukasa\, T.
Inakura\, and K. Yabana\, Phys. Rev. C 76\, 024318 (2007).\n[2] P.
Avogadro and T. Nakatsukasa\, Phys. Rev. C 84\, 014314 (2011).\n[3] M.
Stoitsov et al.\, Phys. Rev. C 84\, 041305 (2011).\n[4] H. Liang\, T.
Nakatsukasa\, Z. Niu\, and J. Meng\, Phys. Rev. C 87\, 054310 (2013).\n[5]
T. Niksic et al.\, Phys. Rev. C 88\, 044327 (2013).\nURL: http://indico2.
riken.jp/indico/contributionDisplay.py?contribId=12&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=12&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:From low-energy QCD to nuclear physics and energy density
functionals
DTSTART;VALUE=DATE-TIME:20170623T003000Z
DTEND;VALUE=DATE-TIME:20170623T014500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-15@cern.ch
DESCRIPTION:Speakers: Prof. WEISE\, Wolfram (TU Munich)\nDescription: The
interface of QCD at low energies with the physics of hadrons and nuclei is
provided by an effective field theory of pions and nucleons based on the
spontaneously broken chiral symmetry of QCD with (almost) massless u- and
d-quarks. This presentation gives an overview of approaches to the nuclear
many-body problem guided by these principles\, using both perturbative
methods and non-perturbative (functional renormalization group)
strategies. Applications to nuclear and neutron matter will be reported\,
with emphasis on stringent constraints at high densities implied by the
existence of massive (two-solar-mass) neutron stars. The construction of
an energy density functional will be described in this context and
comparisons will be made with nuclear phenomenology.\nURL: http://indico2.
riken.jp/indico/contributionDisplay.py?contribId=15&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=15&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Basics of electron structure DFT in chemistry\, condensed-matter\,
and materials science: From the very fundamental to the very latest
(machine-learning)
DTSTART;VALUE=DATE-TIME:20170620T003000Z
DTEND;VALUE=DATE-TIME:20170620T014500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-14@cern.ch
DESCRIPTION:Speakers: Prof. BURKE\, Kieron (UC Irvine)\nDescription: In the
first half of my talk\, I will explain how DFT has become the standard
method for performing electronic structure calculations in many fields\,
with over 30\,000 papers applying DFT each year[1\,2]. In the second
half\, I will discuss some very recent results from very different
approaches: The semiclassical origins of DFT[3]\, and functionals found
by machines[4\,5].\n\n[1] DFT in a nutshell Kieron Burke\, Lucas O.
Wagner\, Int. J. Quant. Chem. 113\, 96-101 (2013).\n[2] DFT: A Theory Full
of Holes? Aurora Pribram-Jones\, David A. Gross\, Kieron Burke\, Annual
Review of Physical Chemistry 66\, 283-304 (2015).\n[3] Corrections to
Thomas-Fermi Densities at Turning Points and Beyond Raphael F. Ribeiro\,
Donghyung Lee\, Attila Cangi\, Peter Elliott\, Kieron Burke\, Phys. Rev.
Lett. 114\, 050401 (2015).\n[4] By-passing the Kohn-Sham equations with
machine learning Felix Brockherde\, Leslie Vogt\, Li Li\, Mark E
Tuckerman\, Kieron Burke\, Klaus-Robert M uller\, (submitted) (2016).\n[5]
Pure density functional for strong correlation and the thermodynamic
limit from machine learning Li Li\, Thomas E. Baker\, Steven R. White\,
Kieron Burke\, Phys. Rev. B 94\, 245129 (2016).\nURL: http://indico2.riken
.jp/indico/contributionDisplay.py?contribId=14&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=14&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Long-range exchange interactions in DFT and their significance in
chemical reactions
DTSTART;VALUE=DATE-TIME:20170622T061500Z
DTEND;VALUE=DATE-TIME:20170622T073000Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-17@cern.ch
DESCRIPTION:Speakers: Prof. TSUNEDA\, Takao (University of
Yamanashi)\nDescription: The significance of long-range exchange
interactions is presented from the viewpoint of DFT in quantum chemistry
[1] in the first part\, and then\, it is shown focusing on chemical
reactions in the second part. \nSo far\, we have developed the long-range
corrected (LC) DFT [2] and have applied it to a wide variety of chemical
and physical properties [3]. As a result\, we have confirmed that the
long-range exchange interactions are required to calculate various types
of the properties: e.g. charge transfer excitations [4]\, van der Waals
bonds [5]\, nonlinear optical properties [1] and so forth. Orbital
energies may be the most significant property that LC-DFT makes it
possible to calculate quantitatively [6]. Since orbital energies are the
solution of the Kohn-Sham equation\, this indicates that the long-range
correction essentially improves DFT (or exactly the generalized DFT). In
the first part\, I will briefly review our past studies on LC-DFT.
\nRecently\, we are investigating chemical reactions using the
quantitative orbital energies. As the exact orbital energies are proven to
inhere\, LC-DFT orbital energies hardly vary dependent on occupation
numbers. Chemical reactions usually proceed through charge transfers in
the initial processes. We found that LC-DFT orbital energies are kept
almost constant in the initial processes of many reactions\, and then\,
they rapidly increase toward the products [7]. We have recently developed
an orbital energy-based reaction theory as the modification of conceptual
DFT [8]. I will present this topic in the second part.\n\n1. T.
Tsuneda\, ``Density Functional Theory in Quantum Chemistry’’
(Springer\, 2014).\n2. H. Iikura\, T. Tsuneda\, T. Yanai\, and K.
Hirao\, J. Chem. Phys.\, 115\, 3540 - 3544\, 2001.\n3. T. Tsuneda
and K. Hirao\, WIREs Computational Molecular Science 4\, 375 - 390\,
2014.\n4. T. Tsuneda and K. Hirao\, ``Time-Dependent Density
Functional Theory’’\, in ``Theoretical and Quantum Chemistry at the
21st Century Dawn End’’ (Apple Academic Press\, 2017).\n5. T.
Tsuneda and T. Taketsugu\, ``π-Stacking on Density Functional Theory: A
review’’\, in ``π-Stacked Polymers and Molecules’’\, Ed. T.
Nakano\, 245 - 270 (Springer\, 2013).\n6. T. Tsuneda\, J.-W. Song\,
S. Suzuki\, and K. Hirao\, J. Chem. Phys. 133\, 174101(1 - 9)\, 2010.\n7.
T. Tsuneda and R. K. Singh\, J. Comput. Chem. 35\, 1093 - 1100\,
2014.\n8. T. Tsuneda\, ``Chemical reaction analyses based on orbitals
and orbital energies’’\, Int. J. Quantum Chem. Special Issue on
``Theoretical Chemistry in Japan’’ 115\, 270 - 282\, 2015.\nURL: http:
//indico2.riken.jp/indico/contributionDisplay.py?contribId=17&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=17&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:A quantum dynamics descriptor for exploring a mechanism of light-
driven electron migration in molecular aggregated system
DTSTART;VALUE=DATE-TIME:20170622T021500Z
DTEND;VALUE=DATE-TIME:20170622T024500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-16@cern.ch
DESCRIPTION:Speakers: Dr. YONEHARA\, Takehiro (RIKEN)\nDescription: We
introduce a practical calculation scheme for the description of excited
electron dynamics in molecular aggregated systems by using a locally group
diabatic Fock representation. This scheme makes it easy to analyze the
interacting time-dependent excitations of local sites in complex systems.
\nIn addition\, this scheme can treat light-matter couplings\, spin-orbit
and non-adiabatic couplings. The present scheme is intended for
investigations on the migration dynamics of excited electrons in light-
energy conversion systems associated with photo-chemical
functionalities.\nURL: http://indico2.riken.jp/indico/contributionDisplay.
py?contribId=16&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=16&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Quantum phase transition and quantum self organization in nuclear
to mesoscopic many-body systems
DTSTART;VALUE=DATE-TIME:20170622T043000Z
DTEND;VALUE=DATE-TIME:20170622T054500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-19@cern.ch
DESCRIPTION:Speakers: Prof. OTSUKA\, Takaharu (RIKEN/U. Tokyo)\nURL: http:/
/indico2.riken.jp/indico/contributionDisplay.py?contribId=19&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=19&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Quantized TDDFT dynamics
DTSTART;VALUE=DATE-TIME:20170622T003000Z
DTEND;VALUE=DATE-TIME:20170622T014500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-18@cern.ch
DESCRIPTION:Speakers: Prof. NAKATSUKASA\, Takashi (Center for Computational
Sciences\, University of Tsukuba)\nDescription: In nuclear physics\, the
linearized TDDFT often fails to reproduce properties of low-energy modes
of excitation. They are basically collective modes of a large amplitude
nature\, and the failure is due to missing correlations associated with
these low-energy collective motions. The microscopic unified description
of nuclear structure and reaction is also a big challenge for us.\n \nIn
order to achieve these goals\, we adopt a method to "quantize" the TDDFT
on a selected collective subspace. In this presentation\, I start from
basic properties of nuclear system and basic idea of the methodology\,
then\, show pedagogical model\, and some recent pplications.\nURL: http://
indico2.riken.jp/indico/contributionDisplay.py?contribId=18&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=18&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Development of two-component relativistic time-dependent density
functional theory for Molecular Properties
DTSTART;VALUE=DATE-TIME:20170621T024500Z
DTEND;VALUE=DATE-TIME:20170621T031500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-31@cern.ch
DESCRIPTION:Speakers: Prof. KAMIYA\, Muneaki (Gifu
University)\nDescription: In this work\, we have developed the two-
component relativistic time-dependent density functional theory with
spin–orbit interactions to calculate linear response properties and
excitation energies. The approach is implemented in the NTChem program.
The two-component relativistic TDDFT with spin–orbit interactions was
successfully applied to the calculation of the frequency-dependent
polarizabilities and the excitation spectra of several molecules
containing heavy atoms.\nURL: http://indico2.riken.jp/indico/contributionD
isplay.py?contribId=31&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=31&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Large-Scale First-Principles Electronic Structure Calculations in
Petascale and Exascale Supercomputers: A Real-Space Density Functional
Theory code
DTSTART;VALUE=DATE-TIME:20170620T021500Z
DTEND;VALUE=DATE-TIME:20170620T024500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-30@cern.ch
DESCRIPTION:Speakers: Dr. IWATA\, Junichi (Department of Applied Physics\,
The University of Tokyo)\nDescription: First-principles electronic
structure calculation based on the Density Functional Theory (DFT) has
been an indispensable tool for many fields of material science and
engineering. With the development of supercomputers\, the target size of a
first-principles DFT calculation becomes larger and larger\, and
nowadays\, a few hundreds to a thousand of atoms has been computable with
standard plane-wave based DFT program codes. However\, the computable
sizes are still not satisfactory for clarifying or designing the material
properties in realistic situations. The challenge for large scale
calculations with state-of-the-art supercomputers is one of the ways to
overcome the size difficulty in the first-principles electronic structure
calculations.\n In this talk\, I’d like to introduce our program code
RSDFT [1]\, which has been developed to perform large-scale first-
principles calculations on massively-parallel computers including the
Japanese flagship machine K computer [2].\n RSDFT is based on the real-
space finite-difference pseudopotential method. Contrary to the standard
plane-wave methods\, the real-space method needs not to use Fast Fourier
Transformations\, which requires heavy communication burden\, and
therefore the scalability of RSDFT is rather good even in the calculations
with tens of thousands of compute nodes [3]. It has also been started to
develop RSDFT for the next flagship computer called post-K computer\, and
we aim to make first-principles calculations on the system with a few
thousand of atoms easy tasks. I would like to also talk about the
development of RSDFT for the post-K computer.\n\n[1] J.-I. Iwata\, D.
Takahashi\, M. Tsuji\, A. Oshiyama\, T. Boku\, K. Shiraishi\, S. Okada\,
K. Yabana\, J. Comp. Phys. 229 (2010)\;
https://github.com/j-iwata/RSDFT\n[2] http://www.nsc.riken.jp/index-
eng.html\n[3] Y. Hasegawa\, J.-I. Iwata\, M. Tsuji\, D. Takahashi\, A.
Oshiyama\, K. Minami\, T. Boku\, H. Inoue\, Y. Kitazawa\, I. Miyoshi\, M.
Yokokawa\, The International Journal of High Performance Computing
Applications 28\, pp.335-355 (2014).\nURL: http://indico2.riken.jp/indico/
contributionDisplay.py?contribId=30&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=30&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:From density functional to many-body Green's function and beyond
DTSTART;VALUE=DATE-TIME:20170621T003000Z
DTEND;VALUE=DATE-TIME:20170621T014500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-34@cern.ch
DESCRIPTION:Speakers: Prof. SUGINO\, Osamu (The University of
Tokyo)\nDescription: Density functional theory has been sophisticated
considerably by improving the functional form for the exchange\, on-site
Coulomb\, and van der Waals interactions. After demonstrating an
impressively successful application to the phase diagram of solid oxygen\,
we will discuss the problem of excited states and strongly correlated
systems. For this purpose\, we will review recent development of the
first-principles many-body Green’s function method and\, in addition\,
consider a possible future combination of nuclear physic and quantum
chemistry.\nURL: http://indico2.riken.jp/indico/contributionDisplay.py?con
tribId=34&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=34&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Nuclear Gamow-Teller excitation and beta decay study within modern
density functional theory
DTSTART;VALUE=DATE-TIME:20170621T021500Z
DTEND;VALUE=DATE-TIME:20170621T024500Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-33@cern.ch
DESCRIPTION:Speakers: Dr. NIU\, Yifei (ELI-NP)\nDescription: The Gamow-
Teller (GT) transition could be studied by charge-exchange reactions in
the Lab\, while it also happens spontaneously in nature\, and is the
dominant transition in β-decay. β-decay half-lives set the time scale of
the rapid neutron capture process\, and hence are important for
understanding the origin of heavy elements in the universe.\n\nI will
introduce our recent study on GT transition and beta-decay with the
quasiparticle random phase approximation(QRPA) + quasiparticle vibration
coupling(QPVC) model. By including the QPVC effect\, more correlations
beyond mean field level have been introduced\, therefore\, the GT
resonance spreading width\, which cannot be described by the QRPA model\,
can be reproduced. The overestimation of beta-decay half-lives in the QRPA
model are also solved by the inclusion of QPVC effect.\nURL: http://indic
o2.riken.jp/indico/contributionDisplay.py?contribId=33&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=33&conf
Id=2498
END:VEVENT
BEGIN:VEVENT
SUMMARY:Covariant density functional theory for nuclear structure
DTSTART;VALUE=DATE-TIME:20170619T061500Z
DTEND;VALUE=DATE-TIME:20170619T073000Z
DTSTAMP;VALUE=DATE-TIME:20170921T011717Z
UID:indico-contribution-2498-32@cern.ch
DESCRIPTION:Speakers: Prof. MENG\, Jie (Peking University)\nDescription:
Covariant density functional theory with a minimal number of parameters
allows a very successful description of nuclear structure properties range
from ground state to excited state all over the nuclear chart. With
pairing correlations and the continuum effect properly taken into
account\, the self-consistent microscopic descriptions and predictions of
the neutron halo phenomena in both spherical and deformed nuclei become
possible. Constrained and cranking calculations\, CDFT in a static
external field\, are powerful tools to investigate the shape evolution\,
shape isomers\, shape-coexistence\, fission landscapes\, and rotational
spectra in both near spherical and deformed nuclei. RPA calculation based
on CDFT provides a successful description of the mean energies of nuclear
giant resonances. The restoration of symmetries and configuration mixing
to take into account fluctuations around the mean-field equilibrium based
on CDFT as well as its simplification\, collective Hamiltonian\, describe
well the nuclear low-lying states and shape transitions well. Future
perspective on CDFT application for nuclear astrophysics and its future
development will be discussed.\nURL: http://indico2.riken.jp/indico/contri
butionDisplay.py?contribId=32&confId=2498
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:http://indico2.riken.jp/indico/contributionDisplay.py?contribId=32&conf
Id=2498
END:VEVENT
END:VCALENDAR