INHERENTLY SELF-CONSISTENT PROCEDURE FOR OBTAINING ELECTRONIC-STRUCTURE - RESULTS FOR A LITHIUM PARTICLE

被引:16
作者
SMITH, JR [1 ]
GAY, JG [1 ]
机构
[1] GM CORP,RES LABS,WARREN,MI 48090
来源
PHYSICAL REVIEW B | 1975年 / 12卷 / 10期
关键词
D O I
10.1103/PhysRevB.12.4238
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:4238 / 4246
页数:9
相关论文
共 28 条
[1]   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
[2]   EVEN-TEMPERED ATOMIC ORBITALS .4. ATOMIC ORBITAL BASES WITH PSEUDOSCALING CAPABILITY FOR MOLECULAR CALCULATIONS [J].
BARDO, RD ;
RUEDENBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5966-5977
[3]   ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].
BOYS, SF .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554
[4]   BAND-STRUCTURE, COHESIVE ENERGY, OPTICAL CONDUCTIVITY, AND COMPTON PROFILE OF LITHIUM [J].
CHING, WY ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1974, 9 (12) :5115-5121
[5]   COMPARISON OF MINIMIZATION PROCEDURES FOR UHF WAVE FUNCTIONS [J].
CLAXTON, TA ;
SMITH, NA .
THEORETICA CHIMICA ACTA, 1971, 22 (04) :399-&
[6]   CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .1. GENERAL THEORY [J].
DANESE, JB ;
CONNOLLY, JW .
JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (08) :3063-3070
[7]   EXTENDED HARTREE-FOCK WAVENFUNCTIONS - OPTIMIZED VALENCE CONFIGURATIONS FOR H2 AND LI2 OPTIMIZED DOUBLE CONFIGURATIONS FOR F2 [J].
DAS, G ;
WAHL, AC .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :87-&
[8]   OPTIMIZATION OF SCF LCAO WAVE FUNCTIONS [J].
FLETCHER, R .
MOLECULAR PHYSICS, 1970, 19 (01) :55-&
[9]   THEORY OF LOCALIZED DEFECTS IN SOLIDS [J].
GAY, JG ;
SMITH, JR .
PHYSICAL REVIEW B, 1974, 9 (10) :4151-4164
[10]  
GSCHNEIDER KA, 1964, SOLID STATE PHYS, V16, P336