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arXiv · 1001.5002

Benchmark Quantum Monte Carlo calculations of the ground-state kinetic, interaction, and total energy of the three-dimensional electron gas

I. G. Gurtubay·R. Gaudoin·J. M. Pitarke
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Abstract

We report variational and diffusion Quantum Monte Carlo ground-state energies of the three-dimensional electron gas using a model periodic Coulomb interaction and backflow corrections for N=54, 102, 178, and 226 electrons. We remove finite-size effects by extrapolation and we find lower energies than previously reported. Using the Hellman-Feynman operator sampling method introduced in Phys. Rev. Lett. 99, 126406 (2007), we compute accurately, within the fixed-node pproximation, the separate kinetic and interaction contributions to the total ground-state energy. The difference between the interaction energies obtained from the original Slater-determinant nodes and the backflow-displaced nodes is found to be considerably larger than the difference between the corresponding kinetic energies.

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I. G. Gurtubay, R. Gaudoin, J. M. Pitarke. 2010-01-27. Benchmark Quantum Monte Carlo calculations of the ground-state kinetic, interaction, and total energy of the three-dimensional electron gas. https://doi.org/10.1088/0953-8984%2F22%2F6%2F065501

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