Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F23%3A00567634" target="_blank" >RIV/61388955:_____/23:00567634 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/23:10475776

Výsledek na webu

<a href="https://hdl.handle.net/11104/0338866" target="_blank" >https://hdl.handle.net/11104/0338866</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpclett.2c03298" target="_blank" >10.1021/acs.jpclett.2c03298</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding

Popis výsledku v původním jazyce

The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on larger molecules is, however, limited by its own computational scaling as well as demands of methods for treatment of the missing dynamical electron correlation. In this work, we present the first step in the direction of combining DMRG with density functional theory (DFT), one of the most employed quantum chemical methods with favorable scaling, by means of the projection-based wave function (WF)-in-DFT embedding. On two proof-of-concept but important molecular examples, we demonstrate that the developed DMRG-in-DFT approach provides a very accurate description of molecules with a strongly correlated fragment.

Název v anglickém jazyce

Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding

Popis výsledku anglicky

The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on larger molecules is, however, limited by its own computational scaling as well as demands of methods for treatment of the missing dynamical electron correlation. In this work, we present the first step in the direction of combining DMRG with density functional theory (DFT), one of the most employed quantum chemical methods with favorable scaling, by means of the projection-based wave function (WF)-in-DFT embedding. On two proof-of-concept but important molecular examples, we demonstrate that the developed DMRG-in-DFT approach provides a very accurate description of molecules with a strongly correlated fragment.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GF23-04302L" target="_blank" >GF23-04302L: Efektivní výpočetní metody pro velké molekuly založené na renormalizační grupě matice hustoty</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

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

14

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

716-722

Kód UT WoS článku

000921926600001

EID výsledku v databázi Scopus

2-s2.0-85146541219