Toward more accurate adiabatic connection approach for multireference wavefunctions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F23%3A00568898" target="_blank" >RIV/61388955:_____/23:00568898 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/23:10475778
Result on the web
<a href="https://hdl.handle.net/11104/0340176" target="_blank" >https://hdl.handle.net/11104/0340176</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0131448" target="_blank" >10.1063/5.0131448</a>
Alternative languages
Result language
angličtina
Original language name
Toward more accurate adiabatic connection approach for multireference wavefunctions
Original language description
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to compute the dynamic correlation within the complete active space self-consistent field and density matrix renormalization group (DMRG) models. Practical realizations of AC have been based on two approximations: (i) fixing one- and two-electron reduced density matrices (1- and 2-RDMs) at the zero-coupling constant limit and (ii) extended random phase approximation (ERPA). This work investigates the effect of removing the ´´fixed-RDM´´approximation in AC. The analysis is carried out for two electronic Hamiltonian partitionings: the group product function- and the Dyall Hamiltonians. Exact reference AC integrands are generated from the DMRG full configuration interaction solver. Two AC models are investigated, employing either exact 1- and 2-RDMs or their second-order expansions in the coupling constant in the ERPA equations. Calculations for model molecules indicate that lifting the fixed-RDM approximation is a viable way toward improving the accuracy of existing AC approximations.
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/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 Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
158
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
054105
UT code for WoS article
000925327200001
EID of the result in the Scopus database
2-s2.0-85147543623