Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F21%3A00548171" target="_blank" >RIV/61388955:_____/21:00548171 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0324280" target="_blank" >http://hdl.handle.net/11104/0324280</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.1c00896" target="_blank" >10.1021/acs.jctc.1c00896</a>
Alternative languages
Result language
angličtina
Original language name
Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection
Original language description
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.
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
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GJ18-18940Y" target="_blank" >GJ18-18940Y: Massively parallel tensor network methods for strongly correlated quantum chemistry</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
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 Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
1549-9626
Volume of the periodical
17
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
7575-7585
UT code for WoS article
000752980200021
EID of the result in the Scopus database
2-s2.0-85119528518