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Annual Review of Physical Chemistry

Volume 68, 2017

Development of New Density Functional Approximations

Abstract

Kohn–Sham density functional theory has become the leading electronic structure method for atoms, molecules, and extended systems. It is in principle exact, but any practical application must rely on density functional approximations (DFAs) for the exchange-correlation energy. Here we emphasize four aspects of the subject: () philosophies and strategies for developing DFAs; () classification of DFAs; () major sources of error in existing DFAs; and () some recent developments and future directions.

Keyword(s): density functional theory, exchange-correlation functional, many-body interactions
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/content/journals/10.1146/annurev-physchem-052516-044835
2017-05-05
2024-04-16
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/content/journals/10.1146/annurev-physchem-052516-044835
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Development of New Density Functional Approximations
Annual Review of Physical Chemistry 68, 155 (2017); https://doi.org/10.1146/annurev-physchem-052516-044835
/content/journals/10.1146/annurev-physchem-052516-044835
/content/journals/10.1146/annurev-physchem-052516-044835
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