Noncollinear and collinear relativistic density-functional program for electric and magnetic properties of molecules

被引：52

作者：

Anton, J ^{[1
]}

Fricke, B

Engel, E

机构：

[1] Univ Kassel, Inst Phys, D-34109 Kassel, Germany

[2] Goethe Univ Frankfurt, Inst Theoret Phys, D-60054 Frankfurt, Germany

来源：

PHYSICAL REVIEW A | 2004年 / 69卷 / 01期

关键词：

D O I：

10.1103/PhysRevA.69.012505

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We present the general theory of the collinear and noncollinear description for the magnetic effects within the full relativistic density-functional method. As examples for the implementation in a molecular code with numerical basis functions we present results with an even number of electrons, (Pt-2) and with an odd number of active electrons (NiAu). The results are promising.

引用

页数：10

共 55 条

[1] Rotationally resolved spectroscopy of Pt2
Airola, MB
Morse, MD
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (04) : 1313 - 1317
[2] [Anonymous], 1969, Advancesin Chemical Physics
[3] [Anonymous], 1983, KLASSISCHE ELEKTRODY
[4] Relativistic density functional calculations for Pt2 -: art. no. 213001
Anton, J
Jacob, T
Fricke, B
Engel, E
[J]. PHYSICAL REVIEW LETTERS, 2002, 89 (21)
[5] Linear scaling second-order Moller-Plesset theory in the atomic orbital basis for large molecular systems
Ayala, PY
Scuseria, GE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (08) : 3660 - 3671
[6] ALL-ELECTRON DIRAC-FOCK-SLATER SCF CALCULATIONS OF THE AU2 MOLECULE
BASTUG, T
HEINEMANN, D
SEPP, WD
KOLB, D
FRICKE, B
[J]. CHEMICAL PHYSICS LETTERS, 1993, 211 (01) : 119 - 124
[7] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[8] EFFICIENT AND ACCURATE EXPANSION METHODS FOR MOLECULES IN LOCAL DENSITY MODELS
DELLEY, B
ELLIS, DE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (04) : 1949 - 1960
[9] SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY
DUNLAP, BI
CONNOLLY, JWD
SABIN, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) : 3396 - 3402
[10] Relativistic spin-density-functional theory: Robust solution of single-particle equations for open-subshell atoms
Engel, E
Auth, T
Dreizler, RM
[J]. PHYSICAL REVIEW B, 2001, 64 (23)

← 1 2 3 4 5 6 →