Issues and Challenges in Orbital-free Density Functional Calculations
Abstract
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential calculations and, if the latter, construction of the pseudo-potential. Another is the stability, speed, and accuracy of solution algorithms. Underlying both is the fundamental issue of satisfactory quality of the approximate functionals (kinetic energy and exchange-correlation). We address both computational issues and illustrate them by some comparative performance testing of our recently developed modified-conjoint generalized gradient approximation kinetic energy functionals. Comparisons are given for atoms, diatomic molecules, and some simple solids.
Cite
@article{arxiv.1109.6602,
title = {Issues and Challenges in Orbital-free Density Functional Calculations},
author = {V. V. Karasiev and S. B. Trickey},
journal= {arXiv preprint arXiv:1109.6602},
year = {2015}
}
Comments
submitted to Computer Physics Communications