Large-scale DFT simulations with a linear-scaling DFT code Conquest on K-computer

被引：22

作者：

Arita, Michiaki ^{[1
,2
]}

Arapan, Sergiu ^{[1
]}

Bowler, David R. ^{[3
,4
]}

Miyazaki, Tsuyoshi ^{[1
,2
]}

机构：

[1] Natl Inst Mat Sci, Computat Mat Sci Unit, Tsukuba, Ibaraki, Japan

[2] Tokyo Univ Sci, Dept Phys Sci & Technol, Tokyo, Japan

[3] UCL, London Ctr Nanotechnol, London, England

[4] Natl Inst Mat Sci, MANA, Tsukuba, Ibaraki, Japan

来源：

JOURNAL OF ADVANCED SIMULATION IN SCIENCE AND ENGINEERING | 2014年 / 1卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

first-principles calculations; density functional theory (DFT); linear-scaling or O(N) methods;

D O I：

10.15748/jasse.1.87

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In oder to realize the DFT simulations on large-scale complex systems, we have been developing a linear-scaling DFT code Conquest. In this paper, we report the parallel efficiency of the code on K-computer and show that it has almost ideal parallel efficiency even when we use more than 200,000 cores. Using the code on such large-scale parallel computers, we are now ready to do actual DFT study on million-atom systems. By showing our current study on the nucleation of Ge dimers on three-dimensional Ge nano-islands on Si(001), we demonstrate that accurate, efficient and robust structure relaxation based on the DFT is possible in the actual scientific research on complex nano-structured materials.

引用

页码：87 / 97

页数：11

共 23 条

[1] Growth and self-organization of SiGe nanostructures [J].

Aqua, J. -N. ;

Berbezier, I. ;

Favre, L. ;

Frisch, T. ;

Ronda, A. .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2013, 522 (02) :59-189

[2]

Arapan S., UNPUB

[3]

Arita M., J CHEM THEORY UNPUB

[4] Structural relaxation made simple [J].

Bitzek, Erik ;

Koskinen, Pekka ;

Gaehler, Franz ;

Moseler, Michael ;

Gumbsch, Peter .

PHYSICAL REVIEW LETTERS, 2006, 97 (17)

[5] O(N) methods in electronic structure calculations [J].

Bowler, D. R. ;

Miyazaki, T. .

REPORTS ON PROGRESS IN PHYSICS, 2012, 75 (03)

[6] Calculations for millions of atoms with density functional theory: linear scaling shows its potential [J].

Bowler, D. R. ;

Miyazaki, T. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (07)

[7] Recent progress with large-scale ab initio calculations:: the CONQUEST code [J].

Bowler, DR ;

Choudhury, R ;

Gillan, MJ ;

Miyazaki, T .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2006, 243 (05) :989-1000

[8] Recent progress in linear scaling ab initio electronic structure techniques [J].

Bowler, DR ;

Miyazaki, T ;

Gillan, MJ .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :2781-2798

[9] Parallel sparse matrix multiplication for linear scaling electronic structure calculations [J].

Bowler, DR ;

Miyazaki, T ;

Gillan, M .

COMPUTER PHYSICS COMMUNICATIONS, 2001, 137 (02) :255-273

[10] Automatic data distribution and load balancing with space-filling curves:: implementation in CONQUEST [J].

Brazdova, V. ;

Bowler, D. R. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (27)

← 1 2 3 →