A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined and extended to arbitrary electron-interaction strengths and to mixed states. Comparisons are drawn with Lieb’s convex-conjugate functional, which allows for the determination of a potential associated with a given electron density by maximization, yielding the Kohn–Sham potential for a non-interacting system. The mathematical structure of the two functionals is shown to be intrinsically related; the variation principle put forward by Gidopoulos may be expressed in terms of the Lieb functional. The equivalence between the information obtained from the two approaches is illustrated numerically by their implementation in a common framework.
Skip Nav Destination
Connections between variation principles at the interface of wave-function and density-functional theories
Article navigation
7 October 2017
Research Article|
October 03 2017
Connections between variation principles at the interface of wave-function and density-functional theories
Special Collection:
JCP Editors' Choice 2017
Tom J. P. Irons
;
Tom J. P. Irons
1
School of Chemistry, University of Nottingham
, University Park, Nottingham NG7 2RD, United Kingdom
Search for other works by this author on:
James W. Furness
;
James W. Furness
1
School of Chemistry, University of Nottingham
, University Park, Nottingham NG7 2RD, United Kingdom
2
Department of Physics and Engineering Physics, Tulane University
, New Orleans, Louisiana 70118, USA
Search for other works by this author on:
Matthew S. Ryley;
Matthew S. Ryley
1
School of Chemistry, University of Nottingham
, University Park, Nottingham NG7 2RD, United Kingdom
Search for other works by this author on:
Jan Zemen
;
Jan Zemen
1
School of Chemistry, University of Nottingham
, University Park, Nottingham NG7 2RD, United Kingdom
3
Institute of Physics, Academy of Sciences of the Czech Republic
, Na Slovance 1999/2, CZ-182 21 Prague, Czech Republic
Search for other works by this author on:
Trygve Helgaker
;
Trygve Helgaker
4
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo
, P.O. Box 1033 Blindern, N-0315 Oslo, Norway
5
Centre for Advanced Study at the Norwegian Academy of Science and Letters
, Drammensveien 78, N-0271 Oslo, Norway
Search for other works by this author on:
Andrew M. Teale
Andrew M. Teale
a)
1
School of Chemistry, University of Nottingham
, University Park, Nottingham NG7 2RD, United Kingdom
4
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo
, P.O. Box 1033 Blindern, N-0315 Oslo, Norway
5
Centre for Advanced Study at the Norwegian Academy of Science and Letters
, Drammensveien 78, N-0271 Oslo, Norway
Search for other works by this author on:
a)
Electronic mail: andrew.teale@nottingham.ac.uk
J. Chem. Phys. 147, 134107 (2017)
Article history
Received:
May 31 2017
Accepted:
September 16 2017
Citation
Tom J. P. Irons, James W. Furness, Matthew S. Ryley, Jan Zemen, Trygve Helgaker, Andrew M. Teale; Connections between variation principles at the interface of wave-function and density-functional theories. J. Chem. Phys. 7 October 2017; 147 (13): 134107. https://doi.org/10.1063/1.4985883
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00
Citing articles via
Related Content
One-dimensional Lieb–Oxford bounds
J. Chem. Phys. (June 2020)
Quasi-particle energy spectra in local reduced density matrix functional theory
J. Chem. Phys. (October 2014)
Perturbations in vibrational diatomic spectra: Factorization of the molecular wave function
J. Chem. Phys. (February 2015)
Toward routine Kohn–Sham inversion using the “Lieb-response” approach
J. Chem. Phys. (February 2023)
Realization of tunable plasma Lieb lattice in dielectric barrier discharges
APL Photonics (November 2022)