Issues and Challenges in Orbital-free Density Functional Calculations

Details Issues and Challenges in Orbital-free Density Functional Calculations Issues and Challenges in Orbital-free Density Functional Calculations

2011-09-29

arxiv.org/abs/1109.6602v1

Physics

Condensed Matter

Materials Science

submitted to Computer Physics Communications

Scientific paper

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.

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