Quantum Monte Carlo analysis of exchange and correlation in the strongly inhomogeneous electron gas.
We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole n(xc), the exchange-correlation energy density e(xc), and the total exchange-correlation energy E(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(xc) contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density.
Nekovee
M
M
The Blackett Laboratory, Imperial College, Prince Consort Road, London SW7 2BZ, United Kingdom.
Foulkes
W M
WM
Needs
R J
RJ