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

Maziar Nekovee, W. M. C. Foulkes, and R. J. Needs
Phys. Rev. Lett. 87, 036401 – Published 25 June 2001
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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.

  • Received 31 July 2000

DOI:https://doi.org/10.1103/PhysRevLett.87.036401

©2001 American Physical Society

Authors & Affiliations

Maziar Nekovee1,*, W. M. C. Foulkes1, and R. J. Needs2

  • 1The Blackett Laboratory, Imperial College, Prince Consort Road, London SW7 2BZ, United Kingdom
  • 2Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom

  • *Present address: Complexity Research Group, Admin2 PP5, British Telecom Laboratories, Martlesham Heath, Suffolk IP5 3RE, UK.

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Vol. 87, Iss. 3 — 16 July 2001

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