Year: 2008
Numerical Mathematics: Theory, Methods and Applications, Vol. 1 (2008), Iss. 1 : pp. 1–28
Abstract
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 illustrations.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/2008-NMTMA-6039
Numerical Mathematics: Theory, Methods and Applications, Vol. 1 (2008), Iss. 1 : pp. 1–28
Published online: 2008-01
AMS Subject Headings:
Copyright: COPYRIGHT: © Global Science Press
Pages: 28
Keywords: Density functional theory molecular structure numerical discretization orbital-free.