Podeszwa Rafał, Bukowski Robert, Szalewicz Krzysztof
Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716.
J Chem Theory Comput. 2006 Mar;2(2):400-12. doi: 10.1021/ct050304h.
We present a new implementation of symmetry-adapted perturbation theory of intermolecular interactions based on Kohn-Sham description of monomers. With density-fitting of molecular integrals, the scaling of the computational cost of the method is reduced from the sixth to the fifth power of the system size. Computational requirements of some operations scaling as the fifth power have also been significantly reduced. The new method allows an accurate treatment of molecules consisting of as many as a few dozen of atoms, using both nonhybrid and hybrid density functionals.
我们提出了一种基于单体的Kohn-Sham描述的分子间相互作用对称适配微扰理论的新实现方法。通过分子积分的密度拟合，该方法的计算成本从系统大小的六次方降低到了五次方。一些按五次方缩放的操作的计算需求也显著降低。新方法允许使用非杂化和杂化密度泛函精确处理由多达几十个原子组成的分子。
