PSEUDOSPHERICAL INTEGRATION SCHEME FOR ELECTRONIC-STRUCTURE CALCULATIONS

被引：23

作者：

AVERILL, FW ^{[1
]}

PAINTER, GS ^{[1
]}

机构：

[1] OAK RIDGE NATL LAB, DIV MET & CERAM, OAK RIDGE, TN 37831 USA

来源：

PHYSICAL REVIEW B | 1989年 / 39卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.39.8115

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

页码：8115 / 8121

页数：7

共 14 条

[1]

AKIN JE, 1982, APPLICATION IMPLEMEN

[2]

ANTON H, 1984, ELEMENTARY LINEAR AL

[3] ORBITAL FORCES AND CHEMICAL BONDING IN DENSITY-FUNCTIONAL THEORY - APPLICATION TO 1ST-ROW DIMERS [J].

AVERILL, FW ;

PAINTER, GS .

PHYSICAL REVIEW B, 1986, 34 (04) :2088-2096

[4] ORBITAL FORCES IN THE DENSITY-FUNCTIONAL FORMALISM - APPLICATION TO THE COPPER DIMER [J].

AVERILL, FW ;

PAINTER, GS .

PHYSICAL REVIEW B, 1985, 32 (04) :2141-2148

[5] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553

[6] 3-DIMENSIONAL NUMERICAL-INTEGRATION FOR ELECTRONIC-STRUCTURE CALCULATIONS [J].

BOERRIGTER, PM ;

VELDE, GT ;

BAERENDS, EJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1988, 33 (02) :87-113

[7]

Hammer PC., 1956, MATH TABLES AIDS COM, V10, P130, DOI DOI 10.2307/2002483

[8] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[9] DYNAMIC ORBITAL FORCES AND MOLECULAR-GEOMETRY IN THE DENSITY-FUNCTIONAL FORMALISM [J].

PAINTER, GS ;

AVERILL, FW .

PHYSICAL REVIEW B, 1987, 35 (14) :7713-7716

[10] AUGMENTED GAUSSIAN-ORBITAL BASIS FOR ATOMIC-CLUSTER CALCULATIONS WITHIN THE DENSITY-FUNCTIONAL FORMALISM - APPLICATION TO CU2 [J].

PAINTER, GS ;

AVERILL, FW .

PHYSICAL REVIEW B, 1983, 28 (10) :5536-5548

← 1 2 →