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

被引:55
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
收藏
页码:8391 / 8393
页数:3
相关论文
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 [J].
BENDT, P ;
ZUNGER, A .
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 [J].
HAMANN, DR .
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 [J].
CHADI, DJ .
PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747
[8]  
NIELSEN OH, 1985, ELECTRONIC STRUCTURE, P313
[9]   BROYDEN METHOD FOR SELF-CONSISTENT FIELD CONVERGENCE ACCELERATION [J].
SRIVASTAVA, GP .
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 [J].
VANDERBILT, D ;
LOUIE, SG .
PHYSICAL REVIEW B, 1984, 30 (10) :6118-6130