COMPARISON OF OPTIMIZATION METHODS FOR ELECTRONIC-STRUCTURE CALCULATIONS

被引：2

作者：

GARNER, J ^{[1
]}

DAS, SG ^{[1
]}

MIN, BI ^{[1
]}

WOODWARD, C ^{[1
]}

BENEDEK, R ^{[1
]}

机构：

[1] ARGONNE NATL LAB,DIV MAT SCI,ARGONNE,IL 60439

来源：

PHYSICAL REVIEW B | 1989年 / 39卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.39.12899

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

收藏

页码：12899 / 12902

页数：4

相关论文

共 13 条

[1] ABRAMOWITZ M, 1964, NBS APPL MATH SER, V55, P722
[2] ADBY PR, 1974, INTRO OPTIMIZATION M
[3] AWILLIAMS A, 1987, B AM PHYS SOC, V32, P562
[4] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[5] DIAGONALIZATION OF LARGE MATRICES IN PSEUDOPOTENTIAL BAND-STRUCTURE CALCULATIONS - DUAL-SPACE FORMALISM
MARTINS, JL
COHEN, ML
[J]. PHYSICAL REVIEW B, 1988, 37 (11): : 6134 - 6138
[6] A NEW SPLITTING TO SOLVE A LARGE HERMITIAN EIGENPROBLEM
NEX, CMM
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1987, 70 (01) : 138 - 144
[7] MOLECULAR-DYNAMICS AND ABINITIO TOTAL ENERGY CALCULATIONS
PAYNE, MC
JOANNOPOULOS, JD
ALLAN, DC
TETER, MP
VANDERBILT, DH
[J]. PHYSICAL REVIEW LETTERS, 1986, 56 (24) : 2656 - 2656
[8] SIMULATED ANNEALING WITH FLOATING GAUSSIANS - HELLMANN-FEYNMAN FORCES WITHOUT CORRECTIONS
PEDERSON, MR
KLEIN, BM
BROUGHTON, JQ
[J]. PHYSICAL REVIEW B, 1988, 38 (06): : 3825 - 3833
[9] NUMERICAL-INTEGRATION OF CARTESIAN EQUATIONS OF MOTION OF A SYSTEM WITH CONSTRAINTS - MOLECULAR-DYNAMICS OF N-ALKANES
RYCKAERT, JP
CICCOTTI, G
BERENDSEN, HJC
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1977, 23 (03) : 327 - 341
[10] CONJUGATE-GRADIENT MINIMIZATION OF THE ENERGY FUNCTIONAL - A NEW METHOD FOR ELECTRONIC-STRUCTURE CALCULATION
STICH, I
CAR, R
PARRINELLO, M
BARONI, S
[J]. PHYSICAL REVIEW B, 1989, 39 (08): : 4997 - 5004