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Exact Density Functional Obtained via the Levy Constrained Search.

08:00 EDT 10th August 2018 | BioPortfolio

Summary of "Exact Density Functional Obtained via the Levy Constrained Search."

A stochastic minimization method for a real-space wavefunction, Ψ(r,r...r), constrained to a chosen density, ρ(r), is developed. It enables the explicit calculation of the Levy constrained search F[ρ]=min <Ψ|T+V|Ψ>, that gives the exact functional of density functional theory. This general method is illustrated in the evaluation of F[ρ] for densities in one dimension with a soft-Coulomb interaction. Additionally, procedures are given to determine the first and second functional derivatives δF/δρ(r) and δF/δρ(r)δρ(r'). For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, E, without needing to solve the Schrödinger equation.

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This article was published in the following journal.

Name: The journal of physical chemistry letters
ISSN: 1948-7185
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