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Quantum Simulation
Monte Carlo tests of Orbital-Free Density Functional Theory
arXiv
Authors: D. I. Palade
Year
2014
Paper ID
45956
Status
Preprint
Abstract Read
~2 min
Abstract Words
80
Citations
N/A
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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