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

0547348 - ÚFCH JH 2022 RIV US eng J - Journal Article
Demel, Ondřej - Lecours, M. J. - Habrovský, Richard - Nooijen, M.
Toward Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals.
Journal of Chemical Physics. Roč. 155, č. 15 (2021), č. článku 154104. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA19-01897S
Institutional support: RVO:61388955
Keywords : Electric fields * Fourier transforms * Matrix algebra
OECD category: Physical chemistry
Impact factor: 4.304, year: 2021
Method of publishing: Open access with time embargo

We report the development of a new Laplace MP2 (second-order Møller–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.
Permanent Link: http://hdl.handle.net/11104/0323591