Single configuration Dirac-Fock atom code

被引：56

作者：

Ankudinov, AL ^{[1
]}

Zabinsky, SI ^{[1
]}

Rehr, JJ ^{[1
]}

机构：

[1] MICROSOFT CORP,REDMOND,WA 98052

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1996年 / 98卷 / 03期

关键词：

atomic structure; Dirac-Fock; wavefunctions; eigenvalues; self-consistent field;

D O I：

10.1016/0010-4655(96)00097-5

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A single configuration version of the multiconfigurational Dirac-Fock atomic code of Desclaux has been developed into an automated FORTRAN 77 subroutine, requiring only the atomic number as input. The output contains energies, wavefunctions, densities and other data similar to that in atomic structure tables.

引用

页码：359 / 364

页数：6

共 7 条

[1] REEVALUATION OF X-RAY ATOMIC ENERGY LEVELS
BEARDEN, JA
BURR, AF
[J]. REVIEWS OF MODERN PHYSICS, 1967, 39 (01) : 125 - &
[2] Cardona M., 1978, PHOTOEMISSION SOLIDS
[3] MULTICONFIGURATION RELATIVISTIC DIRAC-FOCK PROGRAM
DESCLAUX, JP
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1975, 9 (01) : 31 - 45
[4] DESCLAUX JP, 1973, ATOMIC DATA NUCLEAR, V12, P312
[5] CORE-LEVEL BINDING-ENERGIES IN METALS
FUGGLE, JC
MARTENSSON, N
[J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1980, 21 (03) : 275 - 281
[6] Grant I. P., 1970, Advances in Physics, V19, P747, DOI 10.1080/00018737000101191
[7] THEORETICAL X-RAY ABSORPTION FINE-STRUCTURE STANDARDS
REHR, JJ
DELEON, JM
ZABINSKY, SI
ALBERS, RC
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (14) : 5135 - 5140

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