Beyond the local approximation to exchange and correlation: the role of the Laplacian of the density in the energy density of Si

Details Beyond the local approximation to exchange and correlation: the role of the Laplacian of the density in the energy density of Si Beyond the local approximation to exchange and correlation: the role of the Laplacian of the density in the energy density of Si

2005-06-18

arxiv.org/abs/cond-mat/0506462v1

Physics

Condensed Matter

Materials Science

4 pages, 3 figures, submitted to Phys. Rev. Lett

Scientific paper

10.1103/PhysRevB.74.081202

We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the density to be an excellent predictor of the discrepancy between VMC and LDA energy densities in each system. A simple Laplacian-based correction to the LDA energy density is developed by means of a least square fit to the VMC XC energy density for the crystal, which fits the homogeneous electron gas and Si atom without further effort.

Affiliated with

Also associated with

No associations

Rating

Beyond the local approximation to exchange and correlation: the role of the Laplacian of the density in the energy density of Si does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Beyond the local approximation to exchange and correlation: the role of the Laplacian of the density in the energy density of Si, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Beyond the local approximation to exchange and correlation: the role of the Laplacian of the density in the energy density of Si will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-459023