Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas
Journal Article
·
· Physical Review Letters
We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole n{sub xc} , the exchange-correlation energy density e{sub xc} , and the total exchange-correlation energy E{sub xc} 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 e{sub xc} contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40277121
- Journal Information:
- Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 3 Vol. 87; ISSN 0031-9007
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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