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

0547348 - ÚFCH JH 2022 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GA19-01897S
Institucionální podpora: RVO:61388955
Klíčová slova: Electric fields * Fourier transforms * Matrix algebra
Obor OECD: Physical chemistry
Impakt faktor: 4.304, rok: 2021
Způsob publikování: Open access s časovým embargem

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.
Trvalý link: http://hdl.handle.net/11104/0323591