MOMENTUM SPACE - A SPACE FOR THE CALCULATION AND ANALYSIS OF ELECTRONIC-STRUCTURE

被引：0

作者：

DEFRANCESCHI, M

DEWINDT, L

FRIPIAT, JG

DELHALLE, J

机构：

[1] FAC UNIV NOTRE DAME PAIX, CHIM THEOR APPL LAB, 61 BRUXELLES, B-5000 NAMUR, BELGIUM

[2] CENS, DSM, SERV PHYS ATOMES & SURFACES, F-91191 GIF SUR YVETTE, FRANCE

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1992年 / 90卷 / 1-2期

关键词：

D O I：

暂无

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：

Based on recent results, interest has been shown in the possibilities offered by momentum space for calculating and interpreting electronic structures. First, the structure of the Hartree-Fock equations and their algorithmic implications are discussed. Secondly, recent results obtained by application of one step of the variation-iteration method on atomic systems with one, two or four electrons are analysed. The ability of momentum space to reveal characteristics of wavefunctions is compared to that of position space for the same systems.

引用

下载

页码：179 / 196

页数：18

共 50 条

[1] ELECTRONIC-STRUCTURE THEORY IN MOMENTUM SPACE
BERTHIER, G
DEFRANCESCHI, M
DELHALLE, J
NUMERICAL DETERMINATION OF THE ELECTRONIC STRUCTURE OF ATOMS, DIATOMIC AND POLYATOMIC MOLECULES, 1989, 271 : 209 - 238
[2] Momentum space analysis of the electronic structure of biphenyl
Morini, F.
Shojaei, S. H. Reza
Deleuze, M. S.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2014, 47 (22)
[3] Meshfree implementation for the real-space electronic-structure calculation of crystalline solids
Jun, S
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 2004, 59 (14) : 1909 - 1923
[4] LCAO CALCULATION OF THE ELECTRONIC-STRUCTURE OF NICKEL USING DIRECT SPACE INTEGRATION TECHNIQUES
RUDOLF, PG
CHANEY, RC
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1979, 24 (03): : 267 - 267
[5] ELECTRONIC-STRUCTURE OF LI- AND F- CALCULATED DIRECTLY IN MOMENTUM-SPACE
DEWINDT, L
DEFRANCESCHI, M
DELHALLE, J
THEORETICA CHIMICA ACTA, 1993, 86 (06): : 487 - 496
[6] Real space approach to electronic-structure calculations
Univ of Tokyo, Tokyo, Japan
Solid State Commun, 1 (5-8):
[7] ELECTRONIC-STRUCTURE OF H-2 AND HEH+ COMPUTED DIRECTLY IN MOMENTUM-SPACE
FISCHER, P
DEWINDT, L
DEFRANCESCHI, M
DELHALLE, J
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (10): : 7888 - 7898
[8] ELECTRONIC-STRUCTURE OF PI-SYSTEMS .4. SPACE AND ELECTRONIC-STRUCTURE OF CERTAIN BENZYLCHALCOGENIDES
TRAVEN, VF
RODIN, OG
REDCHENKO, VV
ROKITSKAYA, VI
ZHURNAL OBSHCHEI KHIMII, 1989, 59 (02): : 441 - 446
[9] AN AUGMENTED-SPACE RECURSIVE TECHNIQUE FOR THE CALCULATION OF ELECTRONIC-STRUCTURE OF RANDOM BINARY-ALLOYS
SAHA, T
DASGUPTA, I
MOOKERJEE, A
JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, 6 (17) : L245 - L251
[10] REAL-SPACE APPROACH TO ELECTRONIC-STRUCTURE CALCULATIONS
TSUCHIDA, E
TSUKADA, M
SOLID STATE COMMUNICATIONS, 1995, 94 (01) : 5 - 8

← 1 2 3 4 5 →