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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F21%3A00547348" target="_blank" >RIV/61388955:_____/21:00547348 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0323591" target="_blank" >http://hdl.handle.net/11104/0323591</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0060099" target="_blank" >10.1063/5.0060099</a>

Result language
angličtina
Original language name
Toward Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals
Original language description
We report the development of a new Laplace MP2 (second-order Møller–Plesset) implementation using a range separated Coulomb potential,npartitioned into short- and long-range parts. The implementation heavily relies on the use of sparse matrix algebra, density fitting techniquesnfor the short-range Coulomb interactions, while a Fourier transformation in spherical coordinates is used for the long-range part of thenpotential. Localized molecular orbitals are employed for the occupied space, whereas orbital specific virtual orbitals associated with localizednmolecular orbitals are obtained from the exchange matrix associated with specific localized occupied orbitals. The range separated potentialnis crucial to achieve efficient treatment of the direct term in the MP2, while extensive screening is employed to reduce the expense of thenexchange contribution in MP2. The focus of this paper is on controllable accuracy and linear scaling of the data entering the algorithm.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA19-01897S" target="_blank" >GA19-01897S: Domain based local pair natural coupled cluster method for symmetric and periodic systems</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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