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.
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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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