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- Title
Orbital-Free Density Functional Theory for Molecular Structure Calculations.
- Authors
Huajie Chen; Aihui Zhou
- 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.
- Subjects
DENSITY functionals; ATOMS; MOLECULES; ATOMIC units; PSEUDOPOTENTIAL method; NUMERICAL analysis
- Publication
Numerical Mathematics: Theory, Methods & Applications, 2008, Vol 1, Issue 1, p1
- ISSN
1004-8979
- Publication type
Article