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Zeitschrift für Naturforschung A

A Journal of Physical Sciences

Editor-in-Chief: Holthaus, Martin

Editorial Board: Fetecau, Corina / Kiefer, Claus


IMPACT FACTOR 2016: 1.432

CiteScore 2017: 1.30

SCImago Journal Rank (SJR) 2017: 0.403
Source Normalized Impact per Paper (SNIP) 2017: 0.632

Online
ISSN
1865-7109
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Volume 54, Issue 2

Issues

A Simplified Approach to the Density Functional Theory of Molecules

Christian Kollmar
Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/zna-1999-0203

Abstract

A simplified molecular orbital (MO) formalism based on density functional theory is developed. Starting from the same energy expression as Kohn-Sham theory the electronic density is expanded in terms of atomic mono-center densities. Application of the variational principle leads to a secular matrix with a particularly transparent structure which allows the definition of a resonance integral taking into account the effect of interference in a natural way. The construction of the secular matrix scales formally as N2 instead of N3 in the Kohn-Sham formalism with N being the dimension of the atomic orbital (AO) basis set.

Keywords: Density Functional Theory; Molecular Orbital; Kohn-Sham Theory; Ruedenberg Approximation; Resonance Integral

About the article

Received: 1998-12-02

Published Online: 2014-06-02

Published in Print: 1999-02-01


Citation Information: Zeitschrift für Naturforschung A, Volume 54, Issue 2, Pages 101–109, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-1999-0203.

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© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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