1109.6602 (V. V. Karasiev et al.)

Issues and Challenges in Orbital-free Density Functional Calculations    [PDF]

V. V. Karasiev, S. B. Trickey

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.

View original: http://arxiv.org/abs/1109.6602