Physics – Condensed Matter
Scientific paper
1996-07-07
Physics
Condensed Matter
Scientific paper
10.1103/PhysRevA.54.4810
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is useful since, for exchange, exact relations exist under uniform density scaling and spin scaling. In the past, accurate exchange-correlation potentials have been generated from essentially exact densities constructed using information from either quantum chemistry or quantum Monte Carlo calculations but they have not been correctly decomposed into their separate exchange and correlation components, except for two-electron systems. exchange and correlation components (except for two-electron systems). Using a recently proposed method, equivalent to the solution of an optimized effective potential problem with the corresponding orbitals replaced by the exact Kohn-Sham orbitals, we obtain the separation according to the density functional theory definition. We compare the results for the Ne and Be atoms with those obtained by the previously used approximate separation scheme.
Filippi Claudia
Gonze Xavier
Umrigar Cyrus J.
No associations
LandOfFree
Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach 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 Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-76216