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Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications

  • Chapter
Density Functional Theory of Molecules, Clusters, and Solids

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 12))

Abstract

Density functional theory1–5 provides a common foundation for electronic structure calculations in chemistry and solid-state physics. Under the assumption of static nuclei, this theory predicts ground-state bond lengths, bond angles, energies, and electron spin densities that are exact in principle (Section 2). In practice, the density functional for the exchange-correlation energy must be approximated. The local spin density approximation (Section 3) has proved to be simple, tractable, and usefully accurate, despite its typical overestimation of bonding or cohesive energies.

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  1. Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana, 70118, USA

    John P. Perdew

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  1. Department of Chemistry, Northwestern University, Evanston, Illinois, USA

    D. E. Ellis

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Perdew, J.P. (1996). Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications. In: Ellis, D.E. (eds) Density Functional Theory of Molecules, Clusters, and Solids. Understanding Chemical Reactivity, vol 12. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0487-6_2

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