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 languageEnglish
Pages (from-to)759-766
JournalJournal of Computational Chemistry
Volume23
Issue number8
DOIs
Publication statusPublished - 2002

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