Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00635744" target="_blank" >RIV/61388955:_____/25:00635744 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.4c01566" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jctc.4c01566</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.4c01566" target="_blank" >10.1021/acs.jctc.4c01566</a>

Result language
angličtina
Original language name
Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians
Original language description
This study integrates a Hermitian coupled-cluster downfolding technique with the Density Matrix Renormalization Group (DMRG) method to accurately treat both static and dynamic correlations in complex electronic systems. By calculating ground-state energies of active-space Hamiltonians via DMRG, we achieve efficient and accurate simulations of strongly correlated systems, demonstrated on molecular benchmarks including N2, benzene, porphyrin, and tetramethyleneethane. This combined approach offers a promising advancement in computational chemistry for complex chemical processes.
Czech name
—
Czech description
—

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

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)