TIGHT-BINDING MODELS AND DENSITY-FUNCTIONAL THEORY

被引:506
作者
MATTHEW, W
FOULKES, C
HAYDOCK, R
机构
[1] UNIV OREGON, DEPT PHYS, EUGENE, OR 97403 USA
[2] UNIV OREGON, INST MAT SCI, EUGENE, OR 97403 USA
关键词
D O I
10.1103/PhysRevB.39.12520
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:12520 / 12536
页数:17
相关论文
共 61 条
[1]  
Andersen O. K., 1986, ELECT BAND STRUCTURE
[2]  
Ashcroft N. W., 1976, SOLID STATE PHYS, P187
[3]   PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].
BACHELET, GB ;
HAMANN, DR ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228
[4]  
BADER RFW, 1981, FORCE CONCEPT CHEM, P102
[5]   INTERATOMIC POTENTIALS FOR SILICON STRUCTURAL ENERGIES [J].
BISWAS, R ;
HAMANN, DR .
PHYSICAL REVIEW LETTERS, 1985, 55 (19) :2001-2004
[6]  
CALLAWAY CJ, 1984, SOLID STATE PHYS, V38
[7]   UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474
[8]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[9]   ATOMIC AND ELECTRONIC-STRUCTURES OF RECONSTRUCTED SI(100) SURFACES [J].
CHADI, DJ .
PHYSICAL REVIEW LETTERS, 1979, 43 (01) :43-47
[10]   CALCULATION OF HE-H INTERACTION ENERGY [J].
FISCHER, CR ;
KEMMEY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (01) :50-&