Document Type

Article

Publication Date

2010

Department

Chemistry

Abstract

We consider a nearly (or quasi) uniform gas of interacting electrons for which spin statistics play a crucial role. A previously developed procedure, based on the extension of the Levy–Lieb constrained search principle and Monte Carlo sampling of electron configurations in space, allows us to approximate the form of the kinetic-energy functional. For a spinless electron gas, this procedure led to a correlation term, which had the form of the Shannon entropy, but the resulting kinetic-energy functional does not satisfy the Lieb–Thirring inequality, which is rigorous and one of the most general relations regarding the kinetic energy. In this paper, we show that when the fermionic character of the electrons is included via a statistical spin approach, our procedure leads to correlation terms, which also have the form of the Shannon entropy and the resulting kinetic-energy functional does satisfy the Lieb–Thirring inequality. In this way we further strengthen the connection between Shannon entropy and electron correlation and, more generally, between information theory and quantum mechanics.

Comments

This article was originally published in The Journal of Chemical Physics, 132(1): 0141061-141068. © 2010 American Institute of Physics

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