Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory

Beitrag in einer Fachzeitschrift
(Originalarbeit)


Details zur Publikation

Autorinnen und Autoren: Bleiziffer P, Heßelmann A, Umrigar CJ, Görling A
Zeitschrift: Physical Review A
Verlag: American Physical Society
Jahr der Veröffentlichung: 2013
Band: 88
Heftnummer: 4
ISSN: 1050-2947


Abstract


Time-dependent density-functional methods are used to compute excitation energies and, via the adiabatic-connection fluctuation-dissipation theorem, ground-state correlation energies of atoms, ions, and the H molecule at various bond lengths. Various exchange-correlation potentials v and exchange-correlation kernels f are tested. Accurate exchange-correlation potentials are found to be essential for getting accurate energies. Methods employing in the Kohn-Sham self-consistency process the exact local Kohn-Sham exchange potential while neglecting completely the correlation potential lead to better excitation and correlation energies than methods with exchange-correlation potentials within the local density approximation or the generalized gradient approximation. Taking into account the exact exchange-correlation potential and thus the exact Kohn-Sham potential further improves excitation and correlation energies. © 2013 American Physical Society.



FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Bleiziffer, Patrick
Lehrstuhl für Theoretische Chemie
Görling, Andreas Prof. Dr.
Lehrstuhl für Theoretische Chemie
Heßelmann, Andreas PD Dr.
Lehrstuhl für Theoretische Chemie


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials


Einrichtungen weiterer Autorinnen und Autoren

Cornell University


Forschungsbereiche

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

APA:
Bleiziffer, P., Heßelmann, A., Umrigar, C.J., & Görling, A. (2013). Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory. Physical Review A, 88(4). https://dx.doi.org/10.1103/PhysRevA.88.042513

MLA:
Bleiziffer, Patrick, et al. "Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory." Physical Review A 88.4 (2013).

BibTeX: 

Zuletzt aktualisiert 2019-07-04 um 14:51