Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of Monomers.

摘要: We present a new implementation of symmetry-adapted perturbation theory intermolecular interactions based on Kohn-Sham description monomers. With density-fitting molecular integrals, the scaling computational cost method is reduced from sixth to fifth power system size. Computational requirements some operations as have also been significantly reduced. The allows an accurate treatment molecules consisting many few dozen atoms, using both nonhybrid and hybrid density functionals.