A parallel orbital-updating based optimization method for electronic structure calculations

被引：3

作者：

Dai, Xiaoying ^{[1
,2
]}

Liu, Zhuang ^{[3
]}

Zhang, Xin ^{[4
]}

Zhou, Aihui ^{[1
,2
]}

机构：

[1] Acad Math & Syst Sci Chinese Acad Sci, Inst Computat Math & Sci Engn Comp, LSEC, Beijing 100190, Peoples R China

[2] Univ Chinese Acad Sci, Sch Math Sci, Beijing 100049, Peoples R China

[3] Natl Supercomp Ctr Wuxi, Wuxi 214000, Jiangsu, Peoples R China

[4] Southwestern Univ Finance & Econ, Sch Econ Math, Chengdu 611130, Peoples R China

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2021年 / 445卷

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Electronic structure calculations; Kohn-Sham energy functional minimization problem; Parallel orbital-updating; Optimization method; CONSISTENT-FIELD ITERATION; FINITE-ELEMENT METHODS; TRUST-REGION METHODS; MINIMIZATION; APPROXIMATIONS; EQUATIONS; CONVERGENCE; ALGORITHMS;

D O I：

10.1016/j.jcp.2021.110622

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In this paper, we propose a parallel orbital-updating based optimization method for electronic structure calculations. With our method, the solution of the minimization problem for the Kohn-Sham energy functional with respect to N orbitals is replaced by the solution of N independent minimization problems for the energy functional with respect to one orbital and the orthogonalization of the N updated orbitals. This new method allows a two-level parallelization. This feature makes our approach has a great advantage in large scale parallel computing. The numerical experiments show that our new method is reliable and efficient. Hence, our new method has a great potential for large scale electronic structure calculations on modern supercomputers. (C) 2021 Elsevier Inc. All rights reserved.

引用

页数：17

共 46 条

[1] Existence of minimizers for Kohn-Sham models in quantum chemistry [J].

Anantharaman, Arnaud ;

Cances, Eric .

ANNALES DE L INSTITUT HENRI POINCARE-ANALYSE NON LINEAIRE, 2009, 26 (06) :2425-2455

[2]

[Anonymous], 1993, THESIS ECOLE POLYTEC

[3] Multiresolution analysis of electronic structure: Semicardinal and wavelet bases [J].

Arias, TA .

REVIEWS OF MODERN PHYSICS, 1999, 71 (01) :267-311

[4] 2-POINT STEP SIZE GRADIENT METHODS [J].

BARZILAI, J ;

BORWEIN, JM .

IMA JOURNAL OF NUMERICAL ANALYSIS, 1988, 8 (01) :141-148

[5] Real-space mesh techniques in density-functional theory [J].

Beck, TL .

REVIEWS OF MODERN PHYSICS, 2000, 72 (04) :1041-1080

[6] Numerical analysis of finite dimensional approximations of Kohn-Sham models [J].

Chen, Huajie ;

Gong, Xingao ;

He, Lianhua ;

Yang, Zhang ;

Zhou, Aihui .

ADVANCES IN COMPUTATIONAL MATHEMATICS, 2013, 38 (02) :225-256

[7]

Dai X., ARXIV190602883

[8]

Dai X., ARXIV151007230

[9]

Dai X., ARXIV14050260

[10] A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS [J].

Dai, Xiaoying ;

Liu, Zhuang ;

Zhang, Liwei ;

Zhou, Aihui .

SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2017, 39 (06) :A2702-A2740

← 1 2 3 4 5 →