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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA19-01897S" target="_blank" >GA19-01897S: DLPNO metoda vázaných klastrů pro symetrické a periodické systémy</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

155

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

17

Strana od-do

154104

Kód UT WoS článku

000751825100001

EID výsledku v databázi Scopus

2-s2.0-85117685306