Issues and challenges in orbital-free density functional calculations
نویسندگان
چکیده
منابع مشابه
Issues and challenges in orbital-free density functional calculations
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 allelectron and pseudopotential calculations and, if the latter, construction of the pseudopotential. Another is the stability, speed, and accuracy of solution algorithms. Underlying both is th...
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We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for il...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2012
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2012.06.016