Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo
Delle Site L, Ghiringhelli LM, Ceperley DM (2013)
Publication Type: Journal article
Publication year: 2013
Journal
Book Volume: 113
Pages Range: 155-160
Journal Issue: 2
DOI: 10.1002/qua.24321
Abstract
We propose a theoretical/computational protocol based on the use of the Ground State Path Integral Quantum Monte Carlo for the calculation of the kinetic and Coulomb energy density for a system of N interacting electrons in an external potential. The idea is based on the derivation of the energy densities via the (N - 1)-conditional probability density within the framework of the Levy-Lieb constrained search principle. The consequences for the development of energy functionals within the context of density functional theory are discussed. We propose also the possibility of going beyond the energy densities and extend this idea to a computational procedure where the (N - 1)-conditional probability is an implicit functional of the electron density, independently from the external potential. In principle, such a procedure paves the way for an on-the-fly determination of the energy functional for any system. © 2012 Wiley Periodicals, Inc.
Authors with CRIS profile
Involved external institutions
Freie Universität Berlin
Germany (DE)
Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)
Germany (DE)
University of Illinois at Urbana-Champaign
United States (USA) (US)
Germany (DE)
Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)
Germany (DE)
University of Illinois at Urbana-Champaign
United States (USA) (US)
How to cite
APA:
Delle Site, L., Ghiringhelli, L.M., & Ceperley, D.M. (2013). Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo. International Journal of Quantum Chemistry, 113(2), 155-160. https://doi.org/10.1002/qua.24321
MLA:
Delle Site, Luigi, Luca M. Ghiringhelli, and David M. Ceperley. "Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo." International Journal of Quantum Chemistry 113.2 (2013): 155-160.
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