Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F20%3A00524281" target="_blank" >RIV/61388955:_____/20:00524281 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/20:10414618

Výsledek na webu

<a href="http://hdl.handle.net/11104/0308652" target="_blank" >http://hdl.handle.net/11104/0308652</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.5144974" target="_blank" >10.1063/1.5144974</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain

Popis výsledku v původním jazyce

There are three essential problems in computational relativistic chemistry: Electrons moving at relativistic speeds, close lying states, and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems with one or two of these issues. However, there is a significant class of molecules in which all the three effects are present. These are the heavier transition metal compounds, lanthanides, and actinides with open d or f shells. For such systems, sufficiently accurate numerical methods are not available, which hinders the application of theoretical chemistry in this field. In this paper, we combine two numerical methods in order to address this challenging class of molecules. These are the relativistic versions of coupled cluster methods and the density matrix renormalization group (DMRG) method. To the best of our knowledge, this is the first relativistic implementation of the coupled cluster method externally corrected by DMRG. The method brings a significant reduction of computational costs as we demonstrate on the system of TlH, AsH, and SbH.

Název v anglickém jazyce

Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain

Popis výsledku anglicky

There are three essential problems in computational relativistic chemistry: Electrons moving at relativistic speeds, close lying states, and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems with one or two of these issues. However, there is a significant class of molecules in which all the three effects are present. These are the heavier transition metal compounds, lanthanides, and actinides with open d or f shells. For such systems, sufficiently accurate numerical methods are not available, which hinders the application of theoretical chemistry in this field. In this paper, we combine two numerical methods in order to address this challenging class of molecules. These are the relativistic versions of coupled cluster methods and the density matrix renormalization group (DMRG) method. To the best of our knowledge, this is the first relativistic implementation of the coupled cluster method externally corrected by DMRG. The method brings a significant reduction of computational costs as we demonstrate on the system of TlH, AsH, and SbH.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA18-24563S" target="_blank" >GA18-24563S: Relativistické metody spřažených klastrů externě korigované pomocí DMRG</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

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

—

Svazek periodika

152

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

174107

Kód UT WoS článku

000532172000001

EID výsledku v databázi Scopus

2-s2.0-85084721416