1. Reduced scaling in electronic structure calculations using Cholesky decompositions
- Author
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Alfredo Sánchez de Merás, Thomas Bondo Pedersen, Henrik Koch, Koch, Henrik, Sánchez De Merás, Alfredo, and Pedersen, Thomas Bondo
- Subjects
Physics ,Molecular electronic states ,Quantum chemistry ,Integral matrix ,General Physics and Astronomy ,Electronic structure ,UNESCO::FÍSICA::Química física ,Physics and Astronomy (all) ,Computational chemistry ,Fock matrix ,Applied mathematics ,Density fitting ,Physical and Theoretical Chemistry ,FÍSICA::Química física [UNESCO] ,Scaling ,Cholesky decomposition - Abstract
The small numerical rank of the two-electron integral matrix for large molecular systems and large basis sets was demonstrated. Though, the current implementation still requires some improvements on the calculations done in the inner most loop of the decomposition do not exploit the parsity in the Cholesky vectors. With respect to the practical applicability of the presented method an efficient approach to geometrical derivatives was imperative. Such an approach was obtained including certain derivative product functions and decomposing an expanded integral matrix.
- Published
- 2003