Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities

We describe a robust and practical method for the computation of implicit density functionals from electron densities based on a regularized version of the Wu-Yang method. For any given electron density that is non-interacting v-representable, our method provides a stable variational solution for calculating the non-interacting one-electron potential and the non-interacting kinetic energy. It is thus a computational approach to the challenge of constructing kinetic energy functionals. We also emphasize its application in the computation of the separate exchange and correlation components of the exchange-correlation potential.

Duke Scholars

Author Weitao Yang Chemistry