SIMPLE FORMULA FOR THE ATOMIC FORCES IN THE AUGMENTED-PLANE-WAVE METHOD

被引：134

作者：

SOLER, JM ^{[1
]}

WILLIAMS, AR ^{[1
]}

机构：

[1] IBM CORP,THOMAS J WATSON RES CTR,DIV RES,YORKTOWN HTS,NY 10598

来源：

PHYSICAL REVIEW B | 1989年 / 40卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.40.1560

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

页码：1560 / 1564

页数：5

共 19 条

[1] ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPOUNDS - GROUND-STATE PROPERTIES OF THE 3D-MONOXIDES IN THE ATOMIC SPHERE APPROXIMATION
ANDERSEN, OK
SKRIVER, HL
NOHL, H
JOHANSSON, B
[J]. PURE AND APPLIED CHEMISTRY, 1980, 52 (01) : 93 - 118
[2] LINEAR METHODS IN BAND THEORY
ANDERSEN, OK
[J]. PHYSICAL REVIEW B, 1975, 12 (08): : 3060 - 3083
[3] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[4] CAR R, COMMUNICATION
[5] 1ST-PRINCIPLES LINEAR COMBINATION OF ATOMIC ORBITALS METHOD FOR THE COHESIVE AND STRUCTURAL-PROPERTIES OF SOLIDS - APPLICATION TO DIAMOND
CHELIKOWSKY, JR
LOUIE, SG
[J]. PHYSICAL REVIEW B, 1984, 29 (06): : 3470 - 3481
[6] Forces in molecules
Feynman, RP
[J]. PHYSICAL REVIEW, 1939, 56 (04): : 340 - 343
[7] MICROSCOPIC ANALYSIS OF INTERATOMIC FORCES IN TRANSITION-METALS WITH LATTICE-DISTORTIONS
HO, KM
FU, CL
HARMON, BN
[J]. PHYSICAL REVIEW B, 1983, 28 (12): : 6687 - 6694
[8] MOMENTUM-SPACE FORMALISM FOR THE TOTAL ENERGY OF SOLIDS
IHM, J
ZUNGER, A
COHEN, ML
[J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1979, 12 (21): : 4409 - 4422
[9] IHM J, 1980, J PHYS C SOLID STATE, V13, P3095, DOI 10.1088/0022-3719/13/16/516
[10] Jackson J. D., 1975, CLASSICAL ELECTRODYN