Literature DB >> 20078148

Interacting electrons, spin statistics, and information theory.

L M Ghiringhelli1, I P Hamilton, L Delle Site.   

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.

Year:  2010        PMID: 20078148     DOI: 10.1063/1.3280953

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  Shape entropy's response to molecular ionization.

Authors:  K Pineda-Urbina; R D Guerrero; A Reyes; Z Gómez-Sandoval; R Flores-Moreno
Journal:  J Mol Model       Date:  2013-01-06       Impact factor: 1.810

2.  Equilibrium Bond Lengths from Orbital-Free Density Functional Theory.

Authors:  Kati Finzel
Journal:  Molecules       Date:  2020-04-13       Impact factor: 4.411

  2 in total

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