Monte Carlo tests of Orbital-Free Density Functional Theory

D. I. Palade

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arXiv · 1412.3956

Monte Carlo tests of Orbital-Free Density Functional Theory

D. I. Palade

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Abstract

The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte Carlo simulations of the Kohn-Sham potentials. We find that the semiclassical form represents the statistical expectation value of the quantum nature. Based on the numerical results, we propose an empirical correction to the existing functional and an associated method to improve the Orbital-Free results.

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D. I. Palade. 2014-12-12. Monte Carlo tests of Orbital-Free Density Functional Theory. https://arxiv.org/abs/1412.3956

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