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Volume 1, Issue 1
Orbital-Free Density Functional Theory for Molecular Structure Calculations

Huajie Chen & Aihui Zhou

Numer. Math. Theor. Meth. Appl., 1 (2008), pp. 1-28.

Published online: 2008-01

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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.

  • Keywords

Density functional theory, molecular structure, numerical discretization, orbital-free.

  • AMS Subject Headings

35Q55, 65N25, 65N30, 81Q05

  • Copyright

COPYRIGHT: © Global Science Press

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@Article{NMTMA-1-1, author = {Huajie Chen and Aihui Zhou}, title = {Orbital-Free Density Functional Theory for Molecular Structure Calculations}, journal = {Numerical Mathematics: Theory, Methods and Applications}, year = {2008}, volume = {1}, number = {1}, pages = {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.

}, issn = {2079-7338}, doi = {https://doi.org/}, url = {http://global-sci.org/intro/article_detail/nmtma/6039.html} }
TY - JOUR T1 - Orbital-Free Density Functional Theory for Molecular Structure Calculations AU - Huajie Chen & Aihui Zhou JO - Numerical Mathematics: Theory, Methods and Applications VL - 1 SP - 1 EP - 28 PY - 2008 DA - 2008/01 SN - 1 DO - http://doi.org/ UR - https://global-sci.org/intro/article_detail/nmtma/6039.html KW - Density functional theory, molecular structure, numerical discretization, orbital-free. AB -

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.

Huajie Chen and Aihui Zhou. (2008). Orbital-Free Density Functional Theory for Molecular Structure Calculations. Numerical Mathematics: Theory, Methods and Applications. 1 (1). 1-28. doi:
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