Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

Kód výsledku v IS VaVaI

RIV/61388955:_____/21:00548171 - isvavai.cz

Výsledek na webu

http://hdl.handle.net/11104/0324280

DOI - Digital Object Identifier

10.1021/acs.jctc.1c00896

Jazyk výsledku

angličtina

Název v původním jazyce

Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

Popis výsledku v původním jazyce

The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture strong electronic correlation in large active spaces, it is not suitable for computations of dynamical electron correlation. In this work, we present a new approach to the electronic structure problem of strongly correlated molecules, in which DMRG is responsible for a proper description of the strong correlation, whereas dynamical correlation is computed via the recently developed adiabatic connection (AC) technique which requires only up to two-body active space reduced density matrices. We report the encouraging results of this approach on typical candidates for DMRG computations, namely, n-acenes (n = 2 → 7), Fe(II)–porphyrin, and the Fe3S4 cluster.

Název v anglickém jazyce

Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

Popis výsledku anglicky

The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture strong electronic correlation in large active spaces, it is not suitable for computations of dynamical electron correlation. In this work, we present a new approach to the electronic structure problem of strongly correlated molecules, in which DMRG is responsible for a proper description of the strong correlation, whereas dynamical correlation is computed via the recently developed adiabatic connection (AC) technique which requires only up to two-body active space reduced density matrices. We report the encouraging results of this approach on typical candidates for DMRG computations, namely, n-acenes (n = 2 → 7), Fe(II)–porphyrin, and the Fe3S4 cluster.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

GJ18-18940Y: Masivně paralelní metody tenzorových sítí pro silně korelovanou kvantovou chemii

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 Theory and Computation

ISSN

1549-9618

e-ISSN

1549-9626

Svazek periodika

17

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

7575-7585

Kód UT WoS článku

000752980200021

EID výsledku v databázi Scopus

2-s2.0-85119528518