ACCELERATING THE CONVERGENCE OF SELF-CONSISTENT LINEARIZED AUGMENTED-PLANE-WAVE CALCULATIONS

被引：54

作者：

SINGH, D ^{[1
]}

KRAKAUER, H ^{[1
]}

WANG, CS ^{[1
]}

机构：

[1] UNIV MARYLAND,DEPT PHYS & ASTRON,COLLEGE PK,MD 20742

来源：

PHYSICAL REVIEW B | 1986年 / 34卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.34.8391

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

页码：8391 / 8393

页数：3

共 15 条

[1] ANDERSON DG, 1964, J ASSOC COMPUT MACH, V12, P547
[2] NEW APPROACH FOR SOLVING THE DENSITY-FUNCTIONAL SELF-CONSISTENT-FIELD PROBLEM
BENDT, P
ZUNGER, A
[J]. PHYSICAL REVIEW B, 1982, 26 (06): : 3114 - 3137
[3] BROYDEN CG, 1965, MATH COMPUT, V19, P577, DOI DOI 10.1090/S0025-5718-1965-0198670-6
[4] SEMICONDUCTOR CHARGE-DENSITIES WITH HARD-CORE AND SOFT-CORE PSEUDOPOTENTIALS
HAMANN, DR
[J]. PHYSICAL REVIEW LETTERS, 1979, 42 (10) : 662 - 665
[5] MATHEISS LF, 1986, PHYS REV B, V33, P823
[6] Monkhorst H.J., 1997, PHYS REV B, V16, P1748
[7] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS
CHADI, DJ
[J]. PHYSICAL REVIEW B, 1977, 16 (04): : 1746 - 1747
[8] NIELSEN OH, 1985, ELECTRONIC STRUCTURE, P313
[9] BROYDEN METHOD FOR SELF-CONSISTENT FIELD CONVERGENCE ACCELERATION
SRIVASTAVA, GP
[J]. JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL, 1984, 17 (06): : L317 - L321
[10] TOTAL ENERGIES OF DIAMOND (111) SURFACE RECONSTRUCTIONS BY A LINEAR COMBINATION OF ATOMIC ORBITALS METHOD
VANDERBILT, D
LOUIE, SG
[J]. PHYSICAL REVIEW B, 1984, 30 (10): : 6118 - 6130