Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

Online
ISSN
2196-7156
See all formats and pricing
More options …
Volume 224, Issue 3-4 (Apr 2010)

Issues

Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods

Andreas Görling / Andrey Ipatov / Andreas W. Götz / Andreas Heßelmann
Published Online: 2010-05-10 | DOI: https://doi.org/10.1524/zpch.2010.6108

Abstract

Kohn-Sham methods with orbital-dependent exchange-correlation functionals, in particular exact-exchange methods, are discussed. The numerical stability of optimized-effective-potential methods to construct the exchange-correlation potential in the case of orbital-dependent energy functionals is considered. A numerically stable exact-exchange Kohn-Sham method is briefly presented. A new ansatz for time-dependent density-functional methods in the response regime is considered and an exact-exchange time-dependent density-functional method based on it is discussed and it is demonstrated that this methods is able to treat qualitatively correctly charge-transfer excitations.

Keywords: Density-functional Theory; Time-dependent Density-functional Theory; Orbital-dependent Functionals; Exact Exchange

About the article

* Correspondence address: Universität Erlangen, Lehrstuhl für Theoretische Chemie, Egerlandstraûe 3, 91058 Erlangen, Deutschland,


Published Online: 2010-05-10

Published in Print: 2010-04-01


Citation Information: Zeitschrift für Physikalische Chemie, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2010.6108.

Export Citation

© by Oldenbourg Wissenschaftsverlag, Erlangen, Germany. Copyright Clearance Center

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

[1]
Tangui Le Bahers, Carlo Adamo, and Ilaria Ciofini
Journal of Chemical Theory and Computation, 2011, Volume 7, Number 8, Page 2498
[3]
P. Bleiziffer, A. Heßelmann, C. J. Umrigar, and Andreas Görling
Physical Review A, 2013, Volume 88, Number 4
[4]
Christoph Friedrich, Markus Betzinger, and Stefan Blügel
Physical Review A, 2013, Volume 88, Number 4
[5]
Patrick Bleiziffer, Andreas Heßelmann, and Andreas Görling
The Journal of Chemical Physics, 2012, Volume 136, Number 13, Page 134102
[6]
A. Heßelmann and A. Görling
Molecular Physics, 2011, Volume 109, Number 21, Page 2473
[8]
Andreas Heßelmann and Andreas Görling
The Journal of Chemical Physics, 2011, Volume 134, Number 3, Page 034120

Comments (0)

Please log in or register to comment.
Log in