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Exact-Exchange Density Functional Theory applied to a strongly inhomogeneous electron gas

S. Rigamonti·F. A. Reboredo·C. R. Proetto
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Abstract

A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art Variational Quantum Monte Carlo (VMC) numerical simulations for a three-dimensional electron gas under a strong external potential. The VMC results, extremely demanding from the computational point of view, could be considered as a benchmark for the present theory. We observe a remarkable qualitative and quantitative agreement between both methods from the comparison of the exchange-hole densities, exchange-energy densities, and total exchange-energies per particle. This agreement is increasingly improved with the strength of the external potential when the electron gas becomes quasi-two-dimensional.

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S. Rigamonti, F. A. Reboredo, C. R. Proetto. 2002-08-31. Exact-Exchange Density Functional Theory applied to a strongly inhomogeneous electron gas. https://doi.org/10.1103/physrevb.68.235309

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