Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules

Wesolowski, Tomasz Adam; Weber, Jacques

doi:10.1016/0009-2614(95)01281-8

Scientific article

English

Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules

Contributors

Wesolowski, Tomasz Adam; Weber, Jacques

Published in

Chemical physics letters, vol. 248, no. 1-2, p. 71-76

Publication date

1996

Abstract

A new method for calculating the ground state electron density of interacting molecules is presented. The supermolecule electron density is obtained using an iterative procedure. At each step the electron density of one molecule is calculated using previously introduced Kohn-Sham equations with constrained electron density. These equations contain terms representing the coupling between constrained and non-constrained electron densities. The coupling terms also involve a new functional, namely the non-additive kinetic energy functional that is not present in the original Kohn-Sham method. Its first-principles analytical form in not yet known. We examine the analytical form of this functional derived from Thomas-Fermi theory. The electron density obtained is compared with that calculated using the original Kohn-Sham method applied to the supermolecule. Good agreement has been found for a broad range of electron density overlaps.

UNIGE affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

UNIGE research groups

Citation (ISO format)

WESOLOWSKI, Tomasz Adam, WEBER, Jacques. Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules. In: Chemical physics letters, 1996, vol. 248, n° 1-2, p. 71–76. doi: 10.1016/0009-2614(95)01281-8

Article (Published version)

Identifiers

PID : unige:2831
DOI : 10.1016/0009-2614(95)01281-8

Additional URL for this publication

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Journal ISSN

0009-2614

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Creation

21/09/2009 16:03:49

First validation

21/09/2009 16:03:49

Update

14/03/2023 15:12:07

Status update

14/03/2023 15:12:07

Last indexation

29/10/2024 12:02:53

Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules

Contributors

Published in

Publication date

Abstract

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

Main files (1)

Identifiers

Additional URL for this publication

Journal ISSN

Technical informations

Creation

First validation

Update

Status update

Last indexation