THE DIVIDE-AND-CONQUER DENSITY-FUNCTIONAL APPROACH - MOLECULAR INTERNAL-ROTATION AND DENSITY OF STATES

被引:47
作者
LEE, CT
YANG, WT
机构
关键词
D O I
10.1063/1.462039
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:2408 / 2411
页数:4
相关论文
共 12 条
[1]   AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].
DELLEY, B .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517
[2]   SIMPLIFIED METHOD FOR CALCULATING THE ENERGY OF WEAKLY INTERACTING FRAGMENTS [J].
HARRIS, J .
PHYSICAL REVIEW B, 1985, 31 (04) :1770-1779
[3]   THE DENSITY FUNCTIONAL FORMALISM, ITS APPLICATIONS AND PROSPECTS [J].
JONES, RO ;
GUNNARSSON, O .
REVIEWS OF MODERN PHYSICS, 1989, 61 (03) :689-746
[4]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&
[5]  
Kryachko E.S., 1990, ENERGY DENSITY FUNCT
[6]  
Levy M., 1985, DENSITY FUNCTIONAL M
[7]  
LUNDQUIST S, 1983, THEORY INHOMOGENEOUS
[8]  
March N.H., 1987, SINGLE PARTICLE DENS
[9]  
Parr R, 1989, DENSITY FUNCTIONAL T
[10]   DIRECT CALCULATION OF ELECTRON-DENSITY IN DENSITY-FUNCTIONAL THEORY - IMPLEMENTATION FOR BENZENE AND A TETRAPEPTIDE [J].
YANG, WT .
PHYSICAL REVIEW A, 1991, 44 (11) :7823-7826