Titlebook: Computational Chemistry; Introduction to the Errol G. Lewars Textbook 20112nd edition Springer Science+Business Media B.V. 2011 ab initio

Digitalis

Density Functional Calculations,ned by its electron density function, and that a trial electron density must give an energy greater than or equal to the true energy (the latter theorem is true only if the exact functional could be used). In the Kohn–Sham approach the energy of a system is formulated as a deviation from the energy