The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems

L. Visscher

doi:10.1002/jcc.10036

The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems

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Abstract

A perspective on the use of the relativistic Dirac equation in quantum chemistry is given. It is demonstrated that many of the computational problems that plague the current implementations of the different electronic structure methods can be overcome by utilizing the locality of the small component wave function and density. Possible applications of such new and more efficient formulations are discussed. © 2002 Wiley Periodicals, Inc. J. Comput. Chem.

Original language	English
Pages (from-to)	759-766
Journal	Journal of Computational Chemistry
Volume	23
Issue number	8
DOIs	https://doi.org/10.1002/jcc.10036
Publication status	Published - 2002

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10.1002/jcc.10036

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AB - A perspective on the use of the relativistic Dirac equation in quantum chemistry is given. It is demonstrated that many of the computational problems that plague the current implementations of the different electronic structure methods can be overcome by utilizing the locality of the small component wave function and density. Possible applications of such new and more efficient formulations are discussed. © 2002 Wiley Periodicals, Inc. J. Comput. Chem.

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The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems

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