Work

Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas

Year: 2009

Type: article

Abstract: An exchange-correlation energy functional involving fractional power of the one-body reduced density matrix [S. Sharma, J. K. Dewhurst, N. N. Lathiotakis, and E. K. U. Gross, Phys. Rev. B 78, 201103(R) (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the functional is assessed for the correlation and atomization energies of a large set of molecules and for the correlation energy of the homogeneous electron gas. High accuracy is found for these two very different types of systems.

Source: Physical Review A

DOI: 10.1103/physreva.79.040501

Authors: N. N. Lathiotakis, S. Sharma, J. K. Dewhurst, F. G. Eich, M. A. L. Marques, E. K. U. Gross

Institutions: National Hellenic Research Foundation, European Theoretical Spectroscopy Facility, Freie Universität Berlin, Fritz Haber Institute of the Max Planck Society, University of Edinburgh, Lyon 1 Université, Centre National de la Recherche Scientifique, University of Coimbra

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

OpenAlex ID: W1970926491

FWCI: 5.929

Cites: 26

Cited by: 101

Related to: 10