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

I G Gurtubay1,2, R Gaudoin2 and J M Pitarke1,3

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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 Gaudoin and Pitarke (2007 Phys. Rev. Lett. 99 126406), we compute accurately, within the fixed-node approximation, 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.


PACS

73.21.-b Electron states and collective excitations in multilayers, quantum wells, mesoscopic, and nanoscale systems

71.15.Nc Total energy and cohesive energy calculations

Subjects

Condensed matter: electrical, magnetic and optical

Surfaces, interfaces and thin films

Dates

Issue 6 (17 February 2010)

Received 23 September 2009, in final form 9 January 2010

Published 27 January 2010



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