Numerical integration, linear-scaling methods

Linear-Scaling Methods for the Kohn-Sham Potential and for Numerical Integration... 

Basis Sets Correlation Consistent Sets Configuration Interaction Coupled-cluster Theory Density Functional Applications Density Functional Theory Applications to Transition Metal Problems G2 Theory Integrals of Electron Repulsion Integrals Overlap Linear Scaling Methods for Electronic Structure Calculations Localized MO SCF Methods Mpller-Plesset Perturbation Theory Monte Carlo Quantum Methods for Electronic Structure Numerical Hartree-Fock Methods for Molecules Pseudospectral Methods in Ab Initio Quantum Chemistry Self-consistent Reaction Field Methods Symmetry in Hartree-Fock Theory. 

Summary. Chemical reaction systems are described by many reactions which can widely differ in the reaction velocity and the number of reactants. If all reactions are slow explicite methods can be used for the numerical simulation. Fast reactions, however, require the use of implicit methods. Very often there are only few fast reactions in a very large reaction system. Because of these few fast reactions the simulation has to be done with implicit integration methods, where the dominating part of the computation very often is spend to solve large scale linear equation system. 

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