期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 183, 期 12, 页码 2519-2527出版社
ELSEVIER
DOI: 10.1016/j.cpc.2012.06.016
关键词
Kinetic energy functional; Orbital-free density functional theory; Euler equation; Electronic structure
资金
- US Dept. of Energy TMS program [DE-SC0002139]
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 pseudopotential calculations and, if the latter, construction of the pseudopotential. 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. (C) 2012 Elsevier B.V. All rights reserved.
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