Radial-template approach for accurate density representation in computational quantum theory.
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.
Miljacic
Lj
Lj
Department of Physics & Astronomy, Northwestern University, Evanston, Illinois 60208, USA.
Ellis
D E
DE