Abstract
We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole , the exchange-correlation energy density , and the total exchange-correlation energy 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 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