Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding
The result's identifiers
Result code in 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>
Alternative codes found
RIV/00216208:11320/23:10475776
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GF23-04302L" target="_blank" >GF23-04302L: Accurate and efficient density matrix renormalization group-based methods for extended molecules</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry Letters
ISSN
1948-7185
e-ISSN
—
Volume of the periodical
14
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
716-722
UT code for WoS article
000921926600001
EID of the result in the Scopus database
2-s2.0-85146541219