DIAGONALIZATION OF LARGE MATRICES IN PSEUDOPOTENTIAL BAND-STRUCTURE CALCULATIONS - DUAL-SPACE FORMALISM

被引：104

作者：

MARTINS, JL

COHEN, ML

机构：

[1] UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & CHEM SCI,BERKELEY,CA 94720

来源：

PHYSICAL REVIEW B | 1988年 / 37卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.37.6134

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

页码：6134 / 6138

页数：5

共 10 条

[1] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[2]

HAYDOCK R, 1980, SOLID STATE PHYS, V35, P216

[3]

HEINE V, 1970, SOLID STATE PHYS, V24, P1

[4] MOMENTUM-SPACE FORMALISM FOR THE TOTAL ENERGY OF SOLIDS [J].

IHM, J ;

ZUNGER, A ;

COHEN, ML .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1979, 12 (21) :4409-4422

[5] APPLICATION OF THE RECURSION METHOD TO PSEUDOPOTENTIAL BAND-STRUCTURE CALCULATIONS [J].

MASCHKE, K .

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1985, 51 (04) :397-404

[6]

PAIGE CC, 1981, LARGE SCALE MATRIX P

[7]

PARLETT BN, 1980, SYMMETRICAL EIGENVAL

[8]

Press W. H., 1986, NUMERICAL RECIPES

[9] A NEW METHOD FOR DIAGONALIZING LARGE MATRICES [J].

WOOD, DM ;

ZUNGER, A .

JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL, 1985, 18 (09) :1343-1359

[10]

ZIMAN JM, 1971, SOLID STATE PHYS, V26, P1

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