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BEGIN:VEVENT
SUMMARY:Tensor effects on the isospin excitation with random phase approxi
mation based on relativistic Hartree-Fock approach
DTSTART:20170620T071500Z
DTEND:20170620T073000Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7387@indico2.riken.jp
DESCRIPTION:Speakers: Zhiheng Wang (Center for Computational Sciences\, Un
iversity of Tsukuba)\n\nThe relativistic representation of the nuclear ten
sor force has been developed recently. In order to investigate the effect
s of the tensor force on the isospin excitation in a covariant way\, we ad
ded the contributions of $\\rho$-tensor couplings to the existing random p
hase 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 disc
uss the possible effects of the $\\rho$-tensor couplings. And the plan for
the future work will be given.\n\nhttps://indico2.riken.jp/event/2498/con
tributions/7387/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7387/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Computational materials database toward discovering novel semicond
uctors
DTSTART:20170623T021500Z
DTEND:20170623T024500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7388@indico2.riken.jp
DESCRIPTION:Speakers: Yu Kumagai (Tokyo Institute of Technology)\n\nI woul
d like to talk about our recently developing computational materials datab
ase\, which is directed toward discovering novel semiconductors. I first i
llustrate why we need to build new database with existing databases develo
ped by other groups. I then explain the technical issues and how to overco
me them. Finally\, I present current status of our database.\n\nhttps://in
dico2.riken.jp/event/2498/contributions/7388/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7388/
END:VEVENT
BEGIN:VEVENT
SUMMARY:DFT versus many-body perturbation theory for nuclear structure
DTSTART:20170620T043000Z
DTEND:20170620T054500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7389@indico2.riken.jp
DESCRIPTION:Speakers: Gianluca Colo (University of Milano/INFN)\n\nThe app
licability of Density Functional Theory to the nuclear case\, its many suc
cesses 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 obt
ain realistic values for the bulk nuclear properties\, either within the H
artree-Fock or Kohn-Sham scheme. It will be argued that\, so far\, only th
e Kohn-Sham scheme has been able to produce nuclear saturation and reasona
ble nuclear binding energies without too much of a tension with the rest o
f the nuclear phenomenology\, in particular with the single-particle prope
rties and the nucleon effective mass.\n \nYet\, many experimental findings
are not explained within Kohn-Sham DFT. I will introduce the Green's func
tion methods for nuclear structure\, in particular along the idea of parti
cle-vibration coupling (PVC). The rationale behind it\, is that the low-ly
ing spectra of nuclei are indeed governed by the interplay between single-
particle and vibrational degrees of freedom. I will show applications to g
iant resonances\, charge-exchange transitions and low-lying states in odd-
nuclei. I will try to draw analogies with\, e.g.\, the GW-method for elect
ronic systems\; more generally\, I will advocate the need of a stronger cr
oss-fertilizations between the study of nucleonic and electronic systems.\
n\nhttps://indico2.riken.jp/event/2498/contributions/7389/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7389/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Quantifying the impact of plasmon and paramagnon effects in "conve
ntional" superconductors from the first principles
DTSTART:20170622T024500Z
DTEND:20170622T031500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7390@indico2.riken.jp
DESCRIPTION:Speakers: Ryosuke Akashi (University of Tokyo)\n\nThe advances
in the density functional theory for superconductors in the recent decade
have paved a way to non-empirical calculation of superconducting transiti
on temperature (Tc) of real materials. The theoretical extensions are also
under way to include the effect of electronic dynamical charge and spin f
luctuaions 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 o
ur recent first-principles results\, we exemplify how and how much the dyn
amical charge fluctuation (plasmon) and spin fluctuation (paramagnon) effe
cts modify the Tc in the typical phonon-mediated superconductors\, which h
ave previously been discussed in semiempirical manners.\n\nhttps://indico2
.riken.jp/event/2498/contributions/7390/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7390/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Development of the fragment molecular orbital method combined with
DFT and DFTB and applications to proteins
DTSTART:20170623T024500Z
DTEND:20170623T031500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7391@indico2.riken.jp
DESCRIPTION:Speakers: Dmitri Fedorov (AIST)\n\nIn the fragment molecular o
rbital method (FMO)\, a molecular system is divided into fragments\, and t
hey are calculated in the electrostatic embedding of the whole system. Mos
t standard quantum-mechanical methods can be used with FMO\, including den
sity functional theory (DFT)\, time-dependent DFT (TDDFT) and density-func
tional tight-binding (DFTB). The computational cost of FMO is nearly linea
r\, enabling large scale molecular calculations. At the DFT level\, that m
eans hundreds or thousands of atoms\, and at the DFTB level\, a system com
posed of one million atoms was computed. The methodology of FMO will be br
iefly introduced and applications will be described\, in particular\, an a
pplication to proteins\, which brings up the question of their HOMO-LUMO g
ap and metallicity of proteins as predicted by DFT and DFTB with some func
tionals. The role of long range corrections and solvent is very important
for describing the electronic state of proteins.\n\nhttps://indico2.riken.
jp/event/2498/contributions/7391/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7391/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Covariant density functional theory with Fock terms—role of the
non-local Fock terms
DTSTART:20170620T024500Z
DTEND:20170620T031500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7392@indico2.riken.jp
DESCRIPTION:Speakers: Wenhui Long\n\nIn this talk\, I will briefly introdu
ce 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 t
he role of Fock terms in nuclear structure\, including the balance of nucl
ear force\, the prediction of novel phenomena\, and the nuclear tensor for
ce. Finally\, a short conclusion and perspective will be given.\n\nhttps:/
/indico2.riken.jp/event/2498/contributions/7392/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7392/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Spin-isospin responses in low-energy
DTSTART:20170620T070000Z
DTEND:20170620T071500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7393@indico2.riken.jp
DESCRIPTION:Speakers: Kenichi Yoshida (Kyoto University)\n\nExcitation mod
es 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 excitatio
n\, that can have an impact on the beta-decay rate.\n\nhttps://indico2.rik
en.jp/event/2498/contributions/7393/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7393/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Low-order scaling methods in density functional theories
DTSTART:20170619T043000Z
DTEND:20170619T054500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7394@indico2.riken.jp
DESCRIPTION:Speakers: Taisuke Ozaki (ISSP\, Univ. of Tokyo)\n\nDensity fun
ctional theories (DFT) have been widely used in chemistry and condensed ma
tter 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 s
ystems involving complex interface structures such as Li ion batteries\, p
ermanent magnets\, and structural materials\, for which the interfaces and
grain boundaries play a crucial role in determining the performance of de
vices. Computational models for these systems may consist of several thous
and atoms at least\, and oversimplified models may lose fundamental physic
al processes determining the performance of devices. However\, such a simu
lation tends to be hampered by the computational complexity of DFT calcula
tions which intrinsically scales as O(N3)\, where N is the number of atoms
in the system under investigation. Here\, we report our development of lo
w-order scaling methods in DFT based on quantum nearsightedness of electro
n\, whose computational scaling is lower than the cube of the number of at
oms N [1-5\,13]\, towards realistic large-scale simulations. An approximat
e 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 id
ea 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-s
cale DFT calculations on massively parallel computers typified by the K-co
mputer [6\,7].\n\nReferences\n[1] T. Ozaki\, Phys. Rev. B 67\, 155108\, (2
003).\n[2] T. Ozaki\, Phys. Rev. B 74\, 245101 (2006). \n[3] T. Ozaki\, Ph
ys. Rev. B 75\, 035123 (2007).\n[4] T. Ozaki\, Phys. Rev. B 82\, 075131 (2
010).\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. S
awada\, 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. Ikesh
oji\, 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/\n\nhttps://indico2.riken.jp/event/2
498/contributions/7394/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7394/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Linear Scaling Solvers for Density Functional Theory Calculations
DTSTART:20170619T024500Z
DTEND:20170619T031500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7395@indico2.riken.jp
DESCRIPTION:Speakers: William Dawson (RIKEN)\n\nThe theory of matrix funct
ions is a well developed framework with a wide range of applications inclu
ding differential equations\, graph theory\, and electronic structure calc
ulations. One particularly important application area is diagonalization f
ree methods in density functional theory calculations. When the input and
output of the matrix function are sparse\, methods based on polynomial exp
ansions can be used to compute matrix functions in linear time. In this ta
lk\, we present a library based on these methods that can compute a variet
y of matrix functions. We will describe the algorithms at the heart of thi
s library\, and show how can be integrated into a variety of programs to e
nable large scale calculations.\n\nhttps://indico2.riken.jp/event/2498/con
tributions/7395/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7395/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Describing Quantum Phases of Matter and their Dynamics within Dens
ity Functional Theory and Time-Dependent Density Functional Theory
DTSTART:20170619T003000Z
DTEND:20170619T014500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7396@indico2.riken.jp
DESCRIPTION:Speakers: E.K.U. Gross (Max Planck Institute of Microstructure
Physics)\n\nAfter an overview of the basic concepts of standard ground-st
ate density functional theory (DFT) as well as time-dependent DFT (TDDFT)\
, the description of quantum phases\, such as magnetism and superconductiv
ity will be addressed within this framework. The idea is to include the or
der parameter describing the respective phases explicitly [1\,2] in the ex
change-correlation functional of DFT/TDDFT. As a real-world example\, the
laser-induced demagnetization of ferromagnets [3] and the ultrafast magnet
ization transfer between sublattices of some Heusler compounds [4] will be
calculated by real-time TDDFT. Furthermore\, some thoughts will be presen
ted 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. K
uemmel\, 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 (201
5).\n[4] P. Elliott\, T. Müller\, J. K. Dewhurst\, S. Sharma\, E. K. U. G
ross\, 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).\n\nhttps:/
/indico2.riken.jp/event/2498/contributions/7396/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7396/
END:VEVENT
BEGIN:VEVENT
SUMMARY:The role of tensor force in heavy-ion fusion dynamics
DTSTART:20170619T021500Z
DTEND:20170619T024500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7397@indico2.riken.jp
DESCRIPTION:Speakers: Lu Guo (University of CAS)\n\nThe 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. W
e systematically investigate the effect of tensor force on the fusion cros
s-section and Coulomb barrier in heavy-ion fusion dynamics within the symm
etry-unrestricted three-dimensional time-dependent Hartree-Fock (TDHF) the
ory. 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 th
e experiments than those without the tensor force included. A notable effe
ct for the fusion cross-section is observed in the spin-unsaturated system
s\, and its agreement with experiments is significantly improved by the in
clusion of tensor force. These effects of tensor force in fusion dynamics
is attributed to the shift of low-lying vibration states with the inclusio
n of tensor force.\n\nhttps://indico2.riken.jp/event/2498/contributions/73
97/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7397/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Spin and Spin-isospin responses in N=Z nuclei and Isoscalar pairin
g correlations
DTSTART:20170620T064500Z
DTEND:20170620T070000Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7398@indico2.riken.jp
DESCRIPTION:Speakers: HIROYUKI SAGAWA (RIKEN/UNIVERSITY OF AIZU)\n\nThe sp
in magnetic dipole transitions and the neutron-proton spin-spin correlatio
ns 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 transi
tions\, especially on the isovector (IV) ones. Consequently\, an enhanced
isoscalar spin-triplet pairing interaction influences the proton-neutron s
pin-spin correlation deduced from the difference between the IS and the IV
sum rule strengths. The effects of the higher configuration mixings\, exc
hange currents and Δ(Δ(33) resonance)-hole coupling are also examined i
n the spin transitions and the spin-spin correlations of the ground state
s.\n\nhttps://indico2.riken.jp/event/2498/contributions/7398/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7398/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Anderson-Bogoliubov phonon in inner crust of neutron stars
DTSTART:20170622T073000Z
DTEND:20170622T074500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7399@indico2.riken.jp
DESCRIPTION:Speakers: Tsunenori Inakura (Niigata University)\, Masayuki Ma
tsuo (Department of Physics\, Niigata University)\n\nBackground: The Ander
son-Bogoliubov (AB) phonon\, called also the superfluid phonon\, has attra
cted attentions since it may influence the thermal conductivity and other
properties of inner crust of neutron stars. However\, there are limited n
umber of microscopic studies of the AB phonon where the presence of lattic
e nuclei is explicitly taken into account.\n\nPurpose: We intend to clarif
y how the presence of lattice nuclei affects the AB phonon in order to obt
ain microscopic information relevant to the coupling between the AB phonon
and the lattice phonon.\n \nMethods: The Hartree-Fock-Bogoliubov model an
d the quasiparticle random-phase approximation formulated in a spherical W
igner-Seitz cell are adopted to describe neutron superfluidity and associa
ted collective excitations. We perform systematic numerical calculations f
or dipole excitation by varying the neutron chemical potential and the num
ber of protons in a cell.\n\nResults: The model predicts systematic emerge
nce of the dipole AB phonon mode\, which however exhibits strong suppress
ion of phonon amplitude inside the nucleus. We find also that the phonon a
mplitude around the nuclear surface varies as the neutron density. At high
er densities the AB phonon mode exhibits behaviour similar to the pygmy di
pole resonance in neutron-rich nuclei.\n\nConclusions: The dipole AB phono
n 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.\n\nhttps://indico
2.riken.jp/event/2498/contributions/7399/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7399/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Exact time-dependent Kohn-Sham potentials in electron-scattering p
rocesses
DTSTART:20170619T073000Z
DTEND:20170619T074500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7400@indico2.riken.jp
DESCRIPTION:Speakers: Yasumitsu Suzuki (Tokyo University of Science)\, Lio
nel Lacombe (Hunter College and the City University of New York)\, Kazuyuk
i Watanabe (Tokyo University of Science)\, Neepa Maitra (Hunter College an
d the City University of New York)\n\nTime-dependent density functional th
eory (TDDFT) is one of the most useful first-principles approaches to stud
y the real-time many-body electron dynamics. However\, the validity of its
application to the electron-scattering processes has not been clear becau
se of the lack of knowledge whether the current available exchange-correla
tion (XC) functional is reliable for such situations. In this study we hav
e computed the exact time-dependent Kohn-Sham potential in the one-dimensi
onal two-electron scattering system that models electron - hydrogen scatte
ring. We will present the analysis of them and the idea how to refine thei
r approximation.\n\nhttps://indico2.riken.jp/event/2498/contributions/7400
/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7400/
END:VEVENT
BEGIN:VEVENT
SUMMARY:A novel method to predict densities of amorphous materials from fi
rst-principles calculations
DTSTART:20170620T063000Z
DTEND:20170620T064500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7401@indico2.riken.jp
DESCRIPTION:Speakers: Yoritaka Furukawa (The Univesity of Tokyo)\, Yu-ichi
ro Matsushita (The University of Tokyo)\n\nFirst-principles calculations h
ad not ever been performed to predict the densities of amorphous materials
. This was due to the fact that because of the disordered nature of amorph
ous materials\, their atomic configurations are completely different from
one sample to another\, and thus there is no one-to-one correspondence bet
ween the densities and the total energies. In our study\, to remedy this p
roblem\, we have devised a novel method which employs the density function
al theory (DFT) and the Car-Parrinello molecular dynamics method based on
the DFT. We have applied it to amorphous silicon and found that the determ
ined density and its bulk modulus are in good agreement with experiment. T
he results suggest the validity of the proposed method.\n\nhttps://indico2
.riken.jp/event/2498/contributions/7401/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7401/
END:VEVENT
BEGIN:VEVENT
SUMMARY:A unified description for strange quark matter objects
DTSTART:20170622T074500Z
DTEND:20170622T080000Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7402@indico2.riken.jp
DESCRIPTION:Speakers: Cheng-Jun Xia (Ningbo Institute of Technology\, Zhej
iang University)\n\nA unied description for strange quark matter (SQM) obj
ects ranging from strangelets to strange stars is presented\, i.e.\, the U
DS model. The important differences on the properties of SQM objects resul
ted from introducing the UDS model and conventional treatments are discuss
ed. The previously neglected effects such as charge screening\, quark depl
etion\, and electrons in conventional treatments are found to be important
for the charge properties and stability of strangelets as well as the sur
face structures of strange stars\, which are now well addressed in the UDS
model.\n\nhttps://indico2.riken.jp/event/2498/contributions/7402/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7402/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Improving usability of DFT codes by using GUI software C-Tools
DTSTART:20170620T061500Z
DTEND:20170620T063000Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7403@indico2.riken.jp
DESCRIPTION:Speakers: Kanako Yoshizawa (Research Organization for Informat
ion Science &\; Technology)\, Yoshihide Yoshimoto (Grad. Schl. of Infor
mation Sci. and Tech.\, The Univ. of Tokyo)\, Shinji Tsuneyuki (Department
of Physics\, the University of Tokyo)\n\nWe develop GUI software C-Tools
[1] to improve the usability of DFT codes for materials. There are a varie
ty of DFT codes with each strength\, and to combine the strength we have t
o transfer among the codes. For this purpose\, we have developed an input
format conversion system\, named as C-Tools\, with a developed unified inp
ut format in XML as a common interlanguage among various formats. C-Tools
can convert the input files between different codes and can generate an in
put file from a structure file for a material. The input files can be easi
ly 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 perfo
rmance analysis of DFT codes in HPCI system. We show the results in K comp
uter.\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. Ish
ii\, T. Ohwaki\, H.Weng\, Computer code OpenMX. http://www.openmx-square.o
rg/.\n[4] J.-I. Iwata\, D. Takahashi\, A. Oshiyama\, B. Boku\, K. Shiraish
i\, 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] h
ttp://www.quantum-espresso.org.\n\nhttps://indico2.riken.jp/event/2498/con
tributions/7403/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7403/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Cluster multipole theory for anomalous Hall effect in antiferromag
nets
DTSTART:20170622T081500Z
DTEND:20170622T083000Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7404@indico2.riken.jp
DESCRIPTION:Speakers: Michi-To Suzuki (RIKEN-CEMS)\, Takashi Koretsune (To
hoku Univ.)\, Masayuki Ochi (Osaka Univ.)\, Ryotaro Arita (RIKEN-CEMS)\n\n
The modern formalism of the intrinsic anomalous Hall conductivity (AHC) pr
ovides 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 magn
etization\, the AHE has been studied also for certain noncollinear AFM sta
tes by first-principles calculations [3\,4]. Furthermore\, a large AHC was
recently discovered for the AFM states in Mn3Z (Z=Sn\, Ge)\, whose magnet
ic geometry has no uniform magnetization [5-7]. \n We identified the antif
erromagnetic (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 antiferrom
agnets [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 cl
uster octupole moments which belong to the same symmetry as the magnetic d
ipole moments. We further compared the AHE in Mn3Z and bcc-Fe based on fir
st-principles calculations and find out their similarity with respect to t
he CMP moments. The theory thus can also deal with the AHE in antiferromag
nets on an equal footing with that of simple ferromagnets.\n\n[1] N. Nagao
sa\, 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. Hi
go\, Nature\, 527\, 212 (2015).\n[6] N. Kiyohara\, T. Tomita\, and S. Naka
tsuji\, Phys. Rev. Appl.\, 5\, 064009 (2016).\n[7] A. K. Nayak et al.\, Sc
i. Adv.\, 2\, e1501870 (2016).\n[8] M.-T. Suzuki\, T. Koretsune\, M. Ochi\
, R. Arita\, Phys. Rev. B\, 95\, 094406 (2017).\n\nhttps://indico2.riken.j
p/event/2498/contributions/7404/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7404/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Momentum-space quasiparticle RPA calculation with Skyrme energy de
nsity functional for rotating weakly-bound nuclei
DTSTART:20170622T080000Z
DTEND:20170622T081500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7405@indico2.riken.jp
DESCRIPTION:Speakers: Masayuki Yamagami (University of Aizu)\n\nWe have co
nstructed a new computer code for quasiparticle RPA (QRPA) calculation wit
h Skyrme energy density functional. The matrix QRPA equation is diagonaliz
ed by the canonical basis of the Hartree-Fock-Bogoliubov states that break
the spatial axial symmetry and the time-reversal symmetry. By using the F
ourier-series expansion method\, we can reduce the memory size and the com
putational time of calculations for rotating weakly-bound nuclei.\nWith th
is code\, we discuss low-frequency quadrupole vibrations of weakly-bound n
uclei around 40Mg. These nuclei have quadrupole deformation due to the bro
ken magic number N=28. We emphasize that the coupling to the fluctuation o
f 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.\n\nhttps://indico2.riken.jp/
event/2498/contributions/7405/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7405/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Band unfolding calculations compared with ARPES experiments: Examp
les of Ni1/3TiS2 and twisted-bilayer graphene
DTSTART:20170620T073000Z
DTEND:20170620T074500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7406@indico2.riken.jp
DESCRIPTION:Speakers: Yu-ichiro Matsushita (The University of Tokyo)\n\nEl
ectronic band structure calculations based on the density-functional theor
y (DFT) collaborating with Angle-Resolved-Photo-Emission Spectroscopy (ARP
ES) measurements is a very powerful tool to investigate the electronic pro
perties 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 ma
kes 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 calculati
ons give excellent agreement with the experiments\, exhibiting the usefuln
ess and validity of the band unfolding method. We have also applied the me
thod to twisted-bilayer graphene.\n\nhttps://indico2.riken.jp/event/2498/c
ontributions/7406/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7406/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Effect of Stacking Interactions and Conformation on Polymer Polari
zability
DTSTART:20170619T081500Z
DTEND:20170619T083000Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7407@indico2.riken.jp
DESCRIPTION:Speakers: Krzysztof Moorthi (Mitsui Chemicals\, Inc.)\, Shinta
ro Maekawa (Mitsui Chemicals\, Inc.)\n\nThe Long-Range Corrected density f
unctionals (LC-DF)[1] represent dynamical polarizabilities of medium-sized
organic and metal-organic compounds with very good accuracy.[4\,5] The fu
nctional 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 co
rrected for end-effects\, refractive index and Abbe number of large number
of non-conjugated polymers is represented with very good accuracy\, for e
xample\, for polystyrene (PS)\, poly(methyl methacrylate) and CYTOP wavele
ngth-dependent refractive indices exceptionally good agreement (rmsd withi
n 0.004).[6] The latter results\, as well as some tendency to overestimate
refractive index in polymers rich in large aromatic moieties\, prompted u
s to study how stacking between aromatic moieties affects polarizability.[
7] We study diads (dimers) with aromatic substituents containing six to fo
urteen pi electrons. The stacking of aromatic substituents in meso-tg\, ra
cemo-tg and racemo-tt conformers causes polarizability decrease relative t
o conformers\, in which substituents are separated\, for example\, meso-tg
. The polarizability reduction is more pronounced in larger aromatic syste
ms. 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 phenyl
enes is observed. Consequently\, the refractive index based on (simulated
and experimental) diad populations\, is practically the same as the monome
r-based refractive index\, with both values in excellent agreement with th
e experimental value of 1.592.[6] We extend this analysis to\, among other
s\, poly(ethylene terephthalate)\, for which a nonbonded dimer model simil
ar to that of parallel displaced benzene dimer predicts refractive index i
n excellent agreement with experiment. From the knowledge of polarizabilit
y changes upon stacking\, and conformer population\, estimation of this ef
fect 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. Sek
ino\, Y. Maeda\, M. Kamiya\, K. Hirao J. Chem. Phys. 2007\, 126\, 411 0141
07.\n[3] T. Yanai\, D.P. Tew\, N.C. Handy Chem. Phys. Lett. 2004\, 393\, 5
1−57.\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\, 2
507-2516.\n[7] K. Moorthi\, S. Maekawa\, in preparation.\n[8] M. Dunbar\,
B. Novak\, K. Schmidt-Rohr Solid State Nucl. Magn. Reson. 1998\, 12\,119-1
37.\n[9] G.G. Vogiatzis\, D.N. Theodorou Macromolecules 2014\, 47\, 387-40
4.\n\nhttps://indico2.riken.jp/event/2498/contributions/7407/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7407/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Maxwell+TDDFT multiscale method for light-matter interaction: lig
ht propagation in the microscopic semiconducting crystal
DTSTART:20170619T074500Z
DTEND:20170619T080000Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7408@indico2.riken.jp
DESCRIPTION:Speakers: Mitsuharu Uemoto (University of Tsukuba)\, Kazuhiro
Yabana (University of Tsukuba)\n\nDue to the rapid growth of the computing
resources\, the large-scale simulation of the light matter interaction be
tween the microscopic objects and intense light field becomes possible. Th
e first principle time-dependent density functional theory (TDDFT) is a po
werful tool to compute the optical properties of solids in the intense ele
ctric field. On the other hand\, the finite-difference time-domain (FDTD)
is also well used to solve the electromagnetic field problems by the micr
oscopic materials. In this work\, we have been developing the Maxwell+TDDF
T multiscale technique combining the TDDFT and FDTD method to treat propag
ation and scattering of the intense laser pulses. In our approach\, the li
ght field is calculated by the FDTD-like formalism defined on the macrosco
pic grid. At each macroscopic point\, the TDDFT based electron dynamics ca
lculation is employed. At this time\, we will introduce the demonstration
of this method to problems that require 1D\, 2D\, and 3D description for l
ight propagations.\n\nhttps://indico2.riken.jp/event/2498/contributions/74
08/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7408/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Development of two-component relativistic time-dependent density f
unctional theory for Molecular Properties
DTSTART:20170621T024500Z
DTEND:20170621T031500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7416@indico2.riken.jp
DESCRIPTION:Speakers: Muneaki Kamiya (Gifu University)\n\nIn this work\, w
e have developed the two-component relativistic time-dependent density fun
ctional theory with spin–orbit interactions to calculate linear response
properties and excitation energies. The approach is implemented in the NT
Chem program. The two-component relativistic TDDFT with spin–orbit inter
actions was successfully applied to the calculation of the frequency-depen
dent polarizabilities and the excitation spectra of several molecules cont
aining heavy atoms.\n\nhttps://indico2.riken.jp/event/2498/contributions/7
416/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7416/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Finite amplitude method for triaxially deformed superfluid nuclei
DTSTART:20170619T080000Z
DTEND:20170619T081500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7409@indico2.riken.jp
DESCRIPTION:Speakers: Kouhei Washiyama (Center for Computational Sciences\
, University of Tsukuba)\, Takashi Nakatsukasa (Center for Computational S
ciences\, University of Tsukuba)\n\nOur goal is to construct a microscopic
quadrupole collective Hamiltonian model to treat large-amplitude shape fl
uctuation and shape mixing in nuclei. This model consists of the constrain
ed density functional theory (Hartree-Fock-Bogoliubov) and local quasipart
icle random phase approximation (LQRPA) based on DFT with Skyrme functiona
ls. Since QRPA calculations for deformed nuclei require large resources of
computations\, QRPA for triaxially deformed nuclei is currently not avail
able. The finite amplitude method (FAM) was proposed [1]\, and then has be
en 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 co
mputational cost for performing QRPA calculations\, especially for deforme
d nuclei.\nAs a first step to construct the microscopic collective Hamilto
nian mentioned above\, we develop a computer code of FAM QRPA for triaxial
nuclei with the full Skyrme energy density functionals. In this contribut
ion\, we will present results of multipole strength functions and sum rule
s of triaxial nuclei such as 110Ru.\n\n[1] T. Nakatsukasa\, T. Inakura\, a
nd K. Yabana\, Phys. Rev. C 76\, 024318 (2007).\n[2] P. Avogadro and T. Na
katsukasa\, Phys. Rev. C 84\, 014314 (2011).\n[3] M. Stoitsov et al.\, Phy
s. Rev. C 84\, 041305 (2011).\n[4] H. Liang\, T. Nakatsukasa\, Z. Niu\, an
d J. Meng\, Phys. Rev. C 87\, 054310 (2013).\n[5] T. Niksic et al.\, Phys.
Rev. C 88\, 044327 (2013).\n\nhttps://indico2.riken.jp/event/2498/contrib
utions/7409/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7409/
END:VEVENT
BEGIN:VEVENT
SUMMARY:From low-energy QCD to nuclear physics and energy density function
als
DTSTART:20170623T003000Z
DTEND:20170623T014500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7410@indico2.riken.jp
DESCRIPTION:Speakers: Wolfram Weise (TU Munich)\n\nThe interface of QCD at
low energies with the physics of hadrons and nuclei is provided by an eff
ective field theory of pions and nucleons based on the spontaneously broke
n chiral symmetry of QCD with (almost) massless u- and d-quarks. This pres
entation gives an overview of approaches to the nuclear many-body problem
guided by these principles\, using both perturbative methods and non-pertu
rbative (functional renormalization group) strategies. Applications to nuc
lear and neutron matter will be reported\, with emphasis on stringent cons
traints at high densities implied by the existence of massive (two-solar-m
ass) neutron stars. The construction of an energy density functional will
be described in this context and comparisons will be made with nuclear phe
nomenology.\n\nhttps://indico2.riken.jp/event/2498/contributions/7410/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7410/
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 (mach
ine-learning)
DTSTART:20170620T003000Z
DTEND:20170620T014500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7411@indico2.riken.jp
DESCRIPTION:Speakers: Kieron Burke (UC Irvine)\n\nIn the first half of my
talk\, I will explain how DFT has become the standard method for performin
g electronic structure calculations in many fields\, with over 30\,000 pap
ers applying DFT each year[1\,2]. In the second half\, I will discuss som
e very recent results from very different approaches: The semiclassical o
rigins 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\, 283-30
4 (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\, (submit
ted) (2016).\n[5] Pure density functional for strong correlation and the t
hermodynamic limit from machine learning Li Li\, Thomas E. Baker\, Steven
R. White\, Kieron Burke\, Phys. Rev. B 94\, 245129 (2016).\n\nhttps://indi
co2.riken.jp/event/2498/contributions/7411/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7411/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Long-range exchange interactions in DFT and their significance in
chemical reactions
DTSTART:20170622T061500Z
DTEND:20170622T073000Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7412@indico2.riken.jp
DESCRIPTION:Speakers: Takao Tsuneda (University of Yamanashi)\n\nThe signi
ficance of long-range exchange interactions is presented from the viewpoin
t of DFT in quantum chemistry [1] in the first part\, and then\, it is sho
wn focusing on chemical reactions in the second part. \nSo far\, we have d
eveloped the long-range corrected (LC) DFT [2] and have applied it to a wi
de variety of chemical and physical properties [3]. As a result\, we have
confirmed that the long-range exchange interactions are required to calcul
ate 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 i
t possible to calculate quantitatively [6]. Since orbital energies are the
solution of the Kohn-Sham equation\, this indicates that the long-range c
orrection essentially improves DFT (or exactly the generalized DFT). In th
e first part\, I will briefly review our past studies on LC-DFT. \nRecentl
y\, we are investigating chemical reactions using the quantitative orbital
energies. As the exact orbital energies are proven to inhere\, LC-DFT orb
ital energies hardly vary dependent on occupation numbers. Chemical reacti
ons 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 top
ic in the second part.\n\n1. T. Tsuneda\, ``Density Functional Theory i
n 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\, 3
75 - 390\, 2014.\n4. T. Tsuneda and K. Hirao\, ``Time-Dependent Density
Functional Theory’’\, in ``Theoretical and Quantum Chemistry at the 2
1st Century Dawn End’’ (Apple Academic Press\, 2017).\n5. T. Tsuned
a and T. Taketsugu\, ``π-Stacking on Density Functional Theory: A review
’’\, in ``π-Stacked Polymers and Molecules’’\, Ed. T. Nakano\, 24
5 - 270 (Springer\, 2013).\n6. T. Tsuneda\, J.-W. Song\, S. Suzuki\, an
d 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. Tsun
eda\, ``Chemical reaction analyses based on orbitals and orbital energies
’’\, Int. J. Quantum Chem. Special Issue on ``Theoretical Chemistry in
Japan’’ 115\, 270 - 282\, 2015.\n\nhttps://indico2.riken.jp/event/249
8/contributions/7412/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7412/
END:VEVENT
BEGIN:VEVENT
SUMMARY:A quantum dynamics descriptor for exploring a mechanism of light-d
riven electron migration in molecular aggregated system
DTSTART:20170622T021500Z
DTEND:20170622T024500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7413@indico2.riken.jp
DESCRIPTION:Speakers: Takehiro Yonehara (RIKEN)\n\nWe introduce a practica
l calculation scheme for the description of excited electron dynamics in m
olecular aggregated systems by using a locally group diabatic Fock represe
ntation. This scheme makes it easy to analyze the interacting time-depende
nt excitations of local sites in complex systems. \nIn addition\, this sch
eme can treat light-matter couplings\, spin-orbit and non-adiabatic coupli
ngs. The present scheme is intended for investigations on the migration dy
namics of excited electrons in light-energy conversion systems associated
with photo-chemical functionalities.\n\nhttps://indico2.riken.jp/event/249
8/contributions/7413/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7413/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Quantum phase transition and quantum self organization in nuclear
to mesoscopic many-body systems
DTSTART:20170622T043000Z
DTEND:20170622T054500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7414@indico2.riken.jp
DESCRIPTION:Speakers: Takaharu Otsuka (RIKEN/U. Tokyo)\n\nhttps://indico2.
riken.jp/event/2498/contributions/7414/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7414/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Quantized TDDFT dynamics
DTSTART:20170622T003000Z
DTEND:20170622T014500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7415@indico2.riken.jp
DESCRIPTION:Speakers: Takashi Nakatsukasa (Center for Computational Scienc
es\, University of Tsukuba)\n\nIn nuclear physics\, the linearized TDDFT o
ften fails to reproduce properties of low-energy modes of excitation. They
are basically collective modes of a large amplitude nature\, and the fail
ure is due to missing correlations associated with these low-energy collec
tive motions. The microscopic unified description of nuclear structure and
reaction is also a big challenge for us.\n \nIn order to achieve these go
als\, we adopt a method to "quantize" the TDDFT on a selected collective s
ubspace. In this presentation\, I start from basic properties of nuclear s
ystem and basic idea of the methodology\, then\, show pedagogical model\,
and some recent pplications.\n\nhttps://indico2.riken.jp/event/2498/contri
butions/7415/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7415/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Large-Scale First-Principles Electronic Structure Calculations in
Petascale and Exascale Supercomputers: A Real-Space Density Functional The
ory code
DTSTART:20170620T021500Z
DTEND:20170620T024500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7417@indico2.riken.jp
DESCRIPTION:Speakers: Junichi Iwata (Department of Applied Physics\, The U
niversity of Tokyo)\n\nFirst-principles electronic structure calculation b
ased 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 o
f atoms has been computable with standard plane-wave based DFT program cod
es. However\, the computable sizes are still not satisfactory for clarifyi
ng or designing the material properties in realistic situations. The chall
enge for large scale calculations with state-of-the-art supercomputers is
one of the ways to overcome the size difficulty in the first-principles el
ectronic structure calculations.\n In this talk\, I’d like to introduc
e our program code RSDFT [1]\, which has been developed to perform large-s
cale first-principles calculations on massively-parallel computers includi
ng the Japanese flagship machine K computer [2].\n RSDFT is based on the
real-space finite-difference pseudopotential method. Contrary to the stan
dard plane-wave methods\, the real-space method needs not to use Fast Four
ier Transformations\, which requires heavy communication burden\, and ther
efore the scalability of RSDFT is rather good even in the calculations wit
h tens of thousands of compute nodes [3]. It has also been started to deve
lop RSDFT for the next flagship computer called post-K computer\, and we a
im 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 R
SDFT 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.ri
ken.jp/index-eng.html\n[3] Y. Hasegawa\, J.-I. Iwata\, M. Tsuji\, D. Takah
ashi\, A. Oshiyama\, K. Minami\, T. Boku\, H. Inoue\, Y. Kitazawa\, I. Miy
oshi\, M. Yokokawa\, The International Journal of High Performance Computi
ng Applications 28\, pp.335-355 (2014).\n\nhttps://indico2.riken.jp/event/
2498/contributions/7417/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7417/
END:VEVENT
BEGIN:VEVENT
SUMMARY:From density functional to many-body Green's function and beyond
DTSTART:20170621T003000Z
DTEND:20170621T014500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7418@indico2.riken.jp
DESCRIPTION:Speakers: Osamu Sugino (The University of Tokyo)\n\nDensity fu
nctional theory has been sophisticated considerably by improving the funct
ional form for the exchange\, on-site Coulomb\, and van der Waals interact
ions. After demonstrating an impressively successful application to the ph
ase diagram of solid oxygen\, we will discuss the problem of excited state
s and strongly correlated systems. For this purpose\, we will review recen
t development of the first-principles many-body Green’s function method
and\, in addition\, consider a possible future combination of nuclear phys
ic and quantum chemistry.\n\nhttps://indico2.riken.jp/event/2498/contribut
ions/7418/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7418/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Nuclear Gamow-Teller excitation and beta decay study within modern
density functional theory
DTSTART:20170621T021500Z
DTEND:20170621T024500Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7419@indico2.riken.jp
DESCRIPTION:Speakers: Yifei Niu (ELI-NP)\n\nThe Gamow-Teller (GT) transiti
on could be studied by charge-exchange reactions in the Lab\, while it als
o happens spontaneously in nature\, and is the dominant transition in β-d
ecay. β-decay half-lives set the time scale of the rapid neutron capture
process\, and hence are important for understanding the origin of heavy el
ements in the universe.\n\nI will introduce our recent study on GT transit
ion and beta-decay with the quasiparticle random phase approximation(QRPA)
+ quasiparticle vibration coupling(QPVC) model. By including the QPVC eff
ect\, more correlations beyond mean field level have been introduced\, the
refore\, the GT resonance spreading width\, which cannot be described by t
he QRPA model\, can be reproduced. The overestimation of beta-decay half-l
ives in the QRPA model are also solved by the inclusion of QPVC effect.\n\
nhttps://indico2.riken.jp/event/2498/contributions/7419/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7419/
END:VEVENT
BEGIN:VEVENT
SUMMARY:Covariant density functional theory for nuclear structure
DTSTART:20170619T061500Z
DTEND:20170619T073000Z
DTSTAMP:20240302T135400Z
UID:indico-contribution-7420@indico2.riken.jp
DESCRIPTION:Speakers: Jie Meng (Peking University)\n\nCovariant density fu
nctional theory with a minimal number of parameters allows a very successf
ul description of nuclear structure properties range from ground state to
excited state all over the nuclear chart. With pairing correlations and t
he continuum effect properly taken into account\, the self-consistent micr
oscopic descriptions and predictions of the neutron halo phenomena in both
spherical and deformed nuclei become possible. Constrained and cranking c
alculations\, CDFT in a static external field\, are powerful tools to inve
stigate the shape evolution\, shape isomers\, shape-coexistence\, fission
landscapes\, and rotational spectra in both near spherical and deformed nu
clei. RPA calculation based on CDFT provides a successful description of t
he mean energies of nuclear giant resonances. The restoration of symmetrie
s and configuration mixing to take into account fluctuations around the me
an-field equilibrium based on CDFT as well as its simplification\, collect
ive Hamiltonian\, describe well the nuclear low-lying states and shape tra
nsitions well. Future perspective on CDFT application for nuclear astrophy
sics and its future development will be discussed.\n\nhttps://indico2.rike
n.jp/event/2498/contributions/7420/
LOCATION:Okochi Hall\, RIKEN (Wako campus)
URL:https://indico2.riken.jp/event/2498/contributions/7420/
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