Home Publications Research Grants Inventions & Patents Awards Additional Research Activities Faculties & Institutions Research Areas

Open-shell localized Hartree-Fock approach for an efficient effective exact-exchange Kohn-Sham treatment of open-shell atoms and molecules

Della Sala F, Görling A (2003)

---

Publication Type: Journal article, Original article

Publication year: 2003

Journal

Original Authors: Della Sala F., Görling A.

Publisher: American Institute of Physics (AIP)

Book Volume: 118

Pages Range: 10439-10454

Journal Issue: 23

DOI: 10.1063/1.1560132

Abstract

A generalization of the LHF method to open-shell systems is presented. In particular, an LHF approach denoted as open-shell LHF (OSLHF) method, is introduced within the symmetrized KS formalism. This method can be implemented within the framework of standard quantum chemistry codes and enables an efficient calculation of molecules with an odd electron number or, generally, with open-shells.

Authors with CRIS profile

How to cite

APA:

Della Sala, F., & Görling, A. (2003). Open-shell localized Hartree-Fock approach for an efficient effective exact-exchange Kohn-Sham treatment of open-shell atoms and molecules. Journal of Chemical Physics, 118(23), 10439-10454. https://doi.org/10.1063/1.1560132

MLA:

Della Sala, Fabio, and Andreas Görling. "Open-shell localized Hartree-Fock approach for an efficient effective exact-exchange Kohn-Sham treatment of open-shell atoms and molecules." Journal of Chemical Physics 118.23 (2003): 10439-10454.

BibTeX: Download