Publications [#362967] of Weitao Yang

Chapter in Book

1. Bulat, FA; Yang, W, Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities, in Recent Progress in Orbital Free Density Functional Theory (January, 2013), pp. 13-29, ISBN 9789814436724 [doi]
   (last updated on 2026/01/16)

   Abstract:
   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.