Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F16%3A00472525" target="_blank" >RIV/61388955:_____/16:00472525 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpclett.6b01908" target="_blank" >http://dx.doi.org/10.1021/acs.jpclett.6b01908</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpclett.6b01908" target="_blank" >10.1021/acs.jpclett.6b01908</a>
Alternative languages
Result language
angličtina
Original language name
Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions
Original language description
In the past decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. We present a novel method for accurate "post-DMRG" treatment of dynamic correlation based on the tailored coupled cluster (CC) theory in which the DMRG method is responsible for the proper description of nondynamic correlation, whereas dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference systems, in particular, N-2 and Cr-2 molecules and also oxo-Mn(Salen), for which we have performed the first post-DMRG computations in order to shed light on the energy ordering of the lowest spin states.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA16-12052S" target="_blank" >GA16-12052S: DMRG-based externally corrected multireference coupled cluster methods</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
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
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Volume of the periodical
7
Issue of the periodical within the volume
20
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
4072-4078
UT code for WoS article
000386106600007
EID of the result in the Scopus database
2-s2.0-84992223839