Toward Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals

We report the development of a new Laplace MP2 (second-order Moller-Plesset) implementation using a range separated Coulomb potential, partitioned into short- and long-range parts. The implementation heavily relies on the use of sparse matrix algebra, density fitting techniques for the short-range Coulomb interactions, while a Fourier transformation in spherical coordinates is used for the long-range part of the potential. Localized molecular orbitals are employed for the occupied space, whereas orbital specific virtual orbitals associated with localized molecular orbitals are obtained from the exchange matrix associated with specific localized occupied orbitals. The range separated potential is crucial to achieve efficient treatment of the direct term in the MP2, while extensive screening is employed to reduce the expense of the exchange contribution in MP2. The focus of this paper is on controllable accuracy and linear scaling of the data entering the algorithm.

Automated summary

The new Laplace MP2 implementation reported in this study utilizes a range separated Coulomb potential, sparse matrix algebra, density fitting techniques, and Fourier transformation for efficient treatment of the direct term in the MP2 algorithm. The focus is on controllable accuracy and linear scaling of the data entering the algorithm.