VIRIAL-THEOREM IN THE DENSITY-FUNCTIONAL FORMALISM - FORCES IN H-2

被引:48
作者
AVERILL, FW [1 ]
PAINTER, GS [1 ]
机构
[1] OAK RIDGE NATL LAB,DIV MET & CERAM,OAK RIDGE,TN 37830
来源
PHYSICAL REVIEW B | 1981年 / 24卷 / 12期
关键词
D O I
10.1103/PhysRevB.24.6795
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:6795 / 6800
页数:6
相关论文
共 18 条
[1]   EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4 [J].
AVERILL, FW ;
ELLIS, DE .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6412-6418
[2]   EVEN-TEMPERED ATOMIC ORBITALS .3. ECONOMIC DEPLOYMENT OF GAUSSIAN PRIMITIVES IN EXPANDING ATOMIC SCF ORBITALS [J].
BARDO, RD ;
RUEDENBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5956-5965
[3]  
CLEMENTI E, 1971, IBM RJ883 RES REP
[4]   1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS [J].
DUNLAP, BI ;
CONNOLLY, JWD ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) :4993-4999
[5]   EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM [J].
GUNNARSSON, O ;
LUNDQVIST, BI .
PHYSICAL REVIEW B, 1976, 13 (10) :4274-4298
[6]   MUFFIN-TIN ORBITALS AND TOTAL ENERGY OF ATOMIC CLUSTERS [J].
GUNNARSSON, O ;
HARRIS, J ;
JONES, RO .
PHYSICAL REVIEW B, 1977, 15 (06) :3027-3038
[7]  
HARRIS JD, UNPUB
[8]   DENSITY FUNCTIONAL THEORY OF INTERACTING CLOSED SHELL SYSTEMS .2. DETERMINATION OF CHARGE-DENSITIES AND HELLMAN-FEYNMAN THEOREM [J].
HARRIS, RA ;
HELLER, DF .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (09) :3601-3604
[9]  
Hirschfelder J. O., 1967, ADV CHEM PHYS, V12, P3
[10]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919