皆様
第24回量子系分子科学セミナーのご案内です．
12月2日 (金) 13:30から理化学研究所 計算科学研究機構 R104-2会議室で開催します．
ご興味のある方はご参加ください．
中嶋隆人
第24回量子系分子科学セミナー
日時: 2016年12月2日(金) 13:30-14:30
場所: 理化学研究所 計算科学研究機構 R104-2会議室
〒650-0047 兵庫県神戸市中央区港島南町7-1-26
www.aics.riken.jp/jp/map/
講演者: Marco Govoni博士 (Materials Science Division, Argonne National
Laboratory and Institute for Molecular Engineering, University of Chicago)
講演タイトル: Large Scale Many-Body Perturbation Theory calculations:
methodological developments, data collections, validation
言語: 英語
問い合わせ先: 中嶋 隆人 (nakajima at riken.jp)
To all of you,
We are pleased to inform you that the 24th Computational Molecular Science
Seminar will be held on December 2nd at AICS. Please pencil in it.
Takahito Nakajima
24th Computational Molecular Science Seminar
Date: Dec. 2, 2016 (Fri.) 13:30-14:30
Place: RIKEN Advanced Institute for Computational Science (R104-2, 1F)
7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan
www.aics.riken.jp/en/map/
Speaker: Dr. Marco Govoni (Materials Science Division, Argonne National
Laboratory and Institute for Molecular Engineering, University of Chicago)
Title: Large Scale Many-Body Perturbation Theory calculations:
methodological developments, data collections, validation
Language: English
Contact info：Dr. Takahito Nakajima (nakajima at riken.jp)
Abstract:
One of the main tools used in first principle simulations of materials is
Density Functional Theory (DFT); however several of the current
approximations of exchange and correlation functionals do not provide the
level of accuracy required for predictive calculations of excited state
properties. The application to large systems of more accurate post-DFT
approaches such as Many-Body Perturbation Theory (MBPT) — for example to
heterogeneous systems, nanostructured, disordered, and defective materials
— has been hindered by high computational costs. In this talk recent
methodological developments in MBPT calculations will be discussed, as
implemented in the open source code WEST [1], which efficiently exploits
massively parallel architectures. Results using a formulation that does not
require the explicit calculation of virtual states, nor the storage and
inversion of large dielectric matrices will be presented; these results
include quasi particle energies for systems with thousands of electrons and
encompass the electronic structure of aqueous solutions, spin defects in
insulators, and benchmarks for molecules and solids [2]. We will discuss:
data collections obtained using the WEST code [3], the advantages of the
algorithms used in WEST over standard techniques, and the parallel
performance of the open source software. Simplifications of MBPT
calculations based on the use of static response properties, such as
dielectric-dependent hybrid functionals [4], will also be discussed. We
will also present the ongoing activities of the Midwest Integrated Center
for Computational Materials (MICCoM) [5].
[1] www.west-code.org; M. Govoni et al., J. Chem. Theory Comput. 11, 2680
(2015).
[2] A. Gaiduk et al., J. Am. Chem. Soc. Commun. 138, 6912 (2016); H. Seo et
al., Sci. Rep. 6, 20803 (2016); P. Scherpelz et al., J. Chem. Theory
Comput. 12, 3523 (2016).
[3] www.west-code.org/database/index.php
[4] J.H. Skone et al., Phys. Rev. B 89, 195112 (2014); J.H. Skone et al.,
Phys. Rev. B 93, 235106 (2016); N. Brawand et al., Phys. Rev. X 6, 041002
(2016).
[5] www.miccom-center.org
This work was supported by MICCoM, as part of the Computational Materials
Sciences Program funded by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences, Materials Sciences and Engineering Division
and by ANL.
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