FULL-POTENTIAL SELF-CONSISTENT LINEARIZED-AUGMENTED-PLANE-WAVE METHOD FOR CALCULATING THE ELECTRONIC-STRUCTURE OF MOLECULES AND SURFACES - O2 MOLECULE

被引：1972

作者：

WIMMER, E

KRAKAUER, H

WEINERT, M

FREEMAN, AJ

机构：

[1] NORTHWESTERN UNIV,DEPT PHYS & ASTRON,EVANSTON,IL 60201

[2] NORTHWESTERN UNIV,MAT RES CTR,EVANSTON,IL 60201

[3] ARGONNE NATL LAB,ARGONNE,IL 60439

[4] COLL WILLIAM & MARY,DEPT PHYS,WILLIAMSBURG,VA 23185

来源：

PHYSICAL REVIEW B | 1981年 / 24卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.24.864

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

页码：864 / 875

页数：12

共 23 条

[1] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[2] SELF-CONSISTENT ELECTRONIC-STRUCTURE OF SOLID SURFACES [J].

APPELBAUM, JA ;

HAMANN, DR .

PHYSICAL REVIEW B-SOLID STATE, 1972, 6 (06) :2166-+

[3] Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].

Baerends, E. J. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :52-59

[4]

DELLEY B, UNPUBLISHED

[5] Discrete variational method for the energy-band problem with general crystal potentials [J].

Ellis, D. E. ;

Painter, G. S. .

PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08) :2887-2898

[6] OPTIMIZED LCAO VERSION FOR BAND-STRUCTURE CALCULATIONS - APPLICATION TO COPPER [J].

ESCHRIG, H ;

BERGERT, I .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1978, 90 (02) :621-628

[7] SEMICONDUCTOR CHARGE-DENSITIES WITH HARD-CORE AND SOFT-CORE PSEUDOPOTENTIALS [J].

HAMANN, DR .

PHYSICAL REVIEW LETTERS, 1979, 42 (10) :662-665

[8]

HAMANN DR, COMMUNICATION

[9]

Jackson J. D., 1975, CLASSICAL ELECTRODYN

[10] BAND-STRUCTURE OF THIN-FILMS BY LINEAR AUGMENTED-PLANE-WAVE METHOD [J].

JEPSEN, O ;

MADSEN, J ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1978, 18 (02) :605-615

← 1 2 3 →