Orbital-Free Density Functional Theory for Molecular Structure Calculations |
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| Authors: | Huajie Chen Aihui Zhou |
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| Affiliation: | 1. LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100080, China;Graduate University of Chinese Academy of Sciences, Beijing 100080, China
2. LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100080, China |
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| 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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| Keywords: | Density functional theory molecular structure numerical discretization orbital-free |
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