Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach

Abstract

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.

Cited by in corpus (10)

• Partition Density Functional Theory
• Accurate and efficient approximation to the optimized effective potential for exchange
• Adiabatic connection from accurate wavefunction calculations
• Degeneracy in Density Functional Theory: Topology in v- and n-Space
• Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
• Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra
• A Quantum Monte Carlo Approach to the Adiabatic Connection Method
• Using random numbers to obtain Kohn-Sham potential for a given density
• Local-density correlation functional from the force-balance equation
• Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation