Performance evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computer

The International Journal of High Performance Computing Applications ◽

10.1177/1094342013508163 ◽

2013 ◽

Vol 28 (3) ◽

pp. 335-355 ◽

Author(s):

Yukihiro Hasegawa ◽

Jun-Ichi Iwata ◽

Miwako Tsuji ◽

Daisuke Takahashi ◽

Atsushi Oshiyama ◽

...

Keyword(s):

Electronic Structure ◽

Performance Evaluation ◽

First Principles ◽

Large Scale ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Calculation Code

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Development of the simulation package ‘ELSES’ for extra-large-scale electronic structure calculation

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/21/6/064233 ◽

2009 ◽

Vol 21 (6) ◽

pp. 064233 ◽

Author(s):

T Hoshi ◽

T Fujiwara

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Simulation Package

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Theory of large-scale matrix computation and applications in electronic structure calculation

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/20/29/294202 ◽

2008 ◽

Vol 20 (29) ◽

pp. 294202 ◽

Author(s):

T Fujiwara ◽

T Hoshi ◽

S Yamamoto

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Matrix Computation ◽

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Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.07.042 ◽

2015 ◽

Vol 1100 ◽

pp. 225-236 ◽

Author(s):

Monirah A. Al-Alshaikh ◽

Omar A. Al-Deeb ◽

Nourah Z. Alzoman ◽

Ali A. El-Emam ◽

Ruchi Srivastava ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

Chemotherapeutic Agent ◽

Structure Calculation ◽

Electronic Structure Calculation

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Large-scale semidefinite programs in electronic structure calculation

Mathematical Programming ◽

10.1007/s10107-006-0027-y ◽

2006 ◽

Vol 109 (2-3) ◽

pp. 553-580 ◽

Author(s):

Mituhiro Fukuda ◽

Bastiaan J. Braams ◽

Maho Nakata ◽

Michael L. Overton ◽

Jerome K. Percus ◽

...

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Semidefinite Programs

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Investigation on the Origin of Band Gap in Heusler Alloy Co2MnSi through First-principles Electronic Structure Calculation

Journal of the Korean Magnetics Society ◽

10.4283/jkms.2008.18.6.201 ◽

2008 ◽

Vol 18 (6) ◽

pp. 201-205

Keyword(s):

Electronic Structure ◽

Band Gap ◽

First Principles ◽

Heusler Alloy ◽

Structure Calculation ◽

Electronic Structure Calculation

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First principles electronic structure calculation and simulation of the evolution of radiation defects in plutonium by the density functional theory and the molecular dynamics approach

The Physics of Metals and Metallography ◽

10.1134/s0031918x13130012 ◽

2013 ◽

Vol 114 (13) ◽

pp. 1087-1122 ◽

Author(s):

V. I. Anisimov ◽

V. V. Dremov ◽

M. A. Korotin ◽

G. N. Rykovanov ◽

V. V. Ustinov

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Radiation Defects ◽

Functional Theory ◽

The Density Functional Theory

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Investigation of Structures and Properties of C3P4 Alloy Using First-Principles Electronic Structure Calculation

Complex Inorganic Solids ◽

10.1007/0-387-25953-8_30 ◽

2007 ◽

pp. 419-425

Author(s):

Adele Tzu-Lin Lim ◽

Jin-Cheng Zheng ◽

Yuan Ping Feng

Keyword(s):

Electronic Structure ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Structures And Properties

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FIRST-PRINCIPLES ELECTRONIC STRUCTURE CALCULATION AND MOLECULAR DYNAMICS SIMULATION

3D Local Structure and Functionality Design of Materials ◽

10.1142/9789813273672_0007 ◽

2018 ◽

pp. 105-135

Author(s):

Yoshitada Morikawa ◽

Yu Takano

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Dynamics Simulation

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Development of New Calculation Method for Rare Earth Element and Large Scale Electronic Structure Calculation of Blue Phosphor BaMgAl10O17:Eu2+

10.7567/ssdm.2006.i-7-4 ◽

2006 ◽

Author(s):

Hiroaki Onuma ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Akira Endou ◽

Hiromitsu Takaba ◽

...

Keyword(s):

Electronic Structure ◽

Rare Earth Element ◽

Calculation Method ◽

Large Scale ◽

Earth Element ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

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Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems

Journal of the Physical Society of Japan ◽

10.1143/jpsj.79.112001 ◽

2010 ◽

Vol 79 (11) ◽

pp. 112001 ◽

Author(s):

Masatoshi Imada ◽

Takashi Miyake

Keyword(s):

Electronic Structure ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Strongly Correlated Electron Systems ◽

Strongly Correlated ◽

Electron Systems ◽

Strongly Correlated Electron ◽

Correlated Electron Systems ◽

Correlated Electron

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