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Radial‐template approach for accurate density representation in computational quantum theory
Author(s) -
Miljacic Lj.,
Ellis D. E.
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21435
Subject(s) - representation (politics) , coulomb , degrees of freedom (physics and chemistry) , quantum , basis (linear algebra) , charge (physics) , spin (aerodynamics) , statistical physics , computational chemistry , computer science , physics , quantum mechanics , chemistry , mathematics , electron , thermodynamics , geometry , politics , political science , law
Abstract A method for improved representation of electronic charge and spin densities for molecular and solid state systems is presented, based upon extensions of least squares fits to quantum mechanical “true” densities using basis functions of limited support. Attention is given to optimization of radial degrees of fit freedom, and the design of fit functions permitting rapid analytic manipulation and calculation of properties, such as Coulomb potentials. The method is demonstrated for covalent CO and for a large metal‐organic crystalline structure. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010