Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain
The result's identifiers
Result code in 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>
Alternative codes found
RIV/00216208:11320/20:10414618
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain
Original language description
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.
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/GA18-24563S" target="_blank" >GA18-24563S: Relativistic DMRG-based externally corrected coupled cluster methods</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
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 Physics
ISSN
0021-9606
e-ISSN
—
Volume of the periodical
152
Issue of the periodical within the volume
17
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
174107
UT code for WoS article
000532172000001
EID of the result in the Scopus database
2-s2.0-85084721416