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2009 | OriginalPaper | Buchkapitel

8. Density-Functional Theory in External Electric and Magnetic Fields

verfasst von : Ednilsom Orestes, Henrique J. P. Freire, Klaus Capelle

Erschienen in: Modern Aspects of Electrochemistry No. 44

Verlag: Springer New York

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Abstract

Density-functional theory (DFT) is one of the most widely used quantum mechanical approaches for calculating the structure and properties of matter on an atomic scale. It is nowadays routinely applied for calculating physical and chemical properties of molecules that are too large to be treatable by wave-function-based methods. The problem of determining the many-body wave function of a real system rapidly becomes prohibitively complex (1). Methods such as configuration interaction (CI) expansions, coupled cluster (CC) techniques or Møller–Plesset (MP) perturbation theory thus become harder and harder to apply. Computational complexity here is related to questions such as how many atoms there are in the molecule, how many electrons each atom contributes, how many basis functions are required to adequately describe these electrons, how many competing minima there are in the potential-energy surface determining the molecular geometry, and whether any additional external fields are present. The description of the many-body wave function in CI, CC and MP techniques depends sensitively on these questions, and becomes very difficult for systems with more than a few electrons.

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E. Orestes, A. B. F. da Silva, and K. Capelle, Physical Chemistry – Chemical Physics, accepted (2009). Available in electronic form as arXiv:0712.1586.

Titel: Density-Functional Theory in External Electric and Magnetic Fields
verfasst von: Ednilsom Orestes
Henrique J. P. Freire
Klaus Capelle
Verlag: Springer New York
Buch: Modern Aspects of Electrochemistry No. 44
Print ISBN: 978-0-387-49584-2

Electronic ISBN: 978-0-387-49586-6

Copyright-Jahr: 2009
DOI: https://doi.org/10.1007/978-0-387-49586-6_8

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