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Journal of Statistical Physics

Kinetic Functional of Interacting Electrons: A Numerical Procedure and Its Statistical Interpretation

Luigi Delle Site

Published May 13, 2011• 5 citations
Publisher
DOI
10.1007/s10955-011-0220-0

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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.
In a previous work (Ghiringhelli L. M. and Delle Site L., Phys. Rev. B , 77 (2008) 073104) we have proposed a methodological approach to determine the electron correlations contained in the kinetic functional. Its application to the test case of an almost uniform interacting electron gas led to a local density functional of the form ∫ρ( r )lnρ( r )d r . In this work we discuss the interpretation of such a result by performing an analysis of the formal and numerical properties of the functional under the process of coordinates' scaling. On the basis of such an analysis we propose a local analytic form of the kinetic functional of which the previous numerical result is a first-order approximation.
In this study, we apply the standard quantization procedure to the Newtonian equation to obtain the Schrödinger equation. The wave function is obtained and subsequently the de Broglie-Bohm interpretation is applied to the wave function to yield the formulas for escape speed. It is shown that the usual Newtonian formula for escape speed is purely resulted from taking the asymptotic form of Bessel functions. We then extend our work to hydrogen atom and show that the work done to eject the electron away from proton is in discrete form. The ionization energy for ground state of hydrogen atom from escape kinetic energy method is obtained.