Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Kód výsledku v IS VaVaI

RIV/61388955:_____/16:00472525 - isvavai.cz

Výsledek na webu

http://dx.doi.org/10.1021/acs.jpclett.6b01908

DOI - Digital Object Identifier

10.1021/acs.jpclett.6b01908

Jazyk výsledku

angličtina

Název v původním jazyce

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Popis výsledku v původním jazyce

In the past decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. We present a novel method for accurate "post-DMRG" treatment of dynamic correlation based on the tailored coupled cluster (CC) theory in which the DMRG method is responsible for the proper description of nondynamic correlation, whereas dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference systems, in particular, N-2 and Cr-2 molecules and also oxo-Mn(Salen), for which we have performed the first post-DMRG computations in order to shed light on the energy ordering of the lowest spin states.

Název v anglickém jazyce

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Popis výsledku anglicky

In the past decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. We present a novel method for accurate "post-DMRG" treatment of dynamic correlation based on the tailored coupled cluster (CC) theory in which the DMRG method is responsible for the proper description of nondynamic correlation, whereas dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference systems, in particular, N-2 and Cr-2 molecules and also oxo-Mn(Salen), for which we have performed the first post-DMRG computations in order to shed light on the energy ordering of the lowest spin states.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

GA16-12052S: Multireferenční metody spřažených klastrů externě korigované pomocí DMRG

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

4072-4078

Kód UT WoS článku

000386106600007

EID výsledku v databázi Scopus

2-s2.0-84992223839