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Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas

Nekovee, M; Foulkes, WMC; Needs, RJ; (2001) Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas. Physical Review Letters , 87 (3) , Article 036401. 10.1103/PhysRevLett.87.036401. Green open access

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Abstract

We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole nxc, the exchange-correlation energy density exc, and the total exchange-correlation energy Exc of several strongly inhomogeneous electron gas systems. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the nonlocal contributions to exc contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density.

Type: Article
Title: Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.87.036401
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.87.036401
Language: English
Additional information: © 2001 The American Physical Society
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/9340
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