Massively parallel quantum chemical density matrix renormalization group method

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F21%3A00537008" target="_blank" >RIV/61388955:_____/21:00537008 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/20:10432121
Result on the web
<a href="http://hdl.handle.net/11104/0314770" target="_blank" >http://hdl.handle.net/11104/0314770</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.26476" target="_blank" >10.1002/jcc.26476</a>

Result language
angličtina
Original language name
Massively parallel quantum chemical density matrix renormalization group method
Original language description
We present, to the best of our knowledge, the first attempt to exploit the super-computer platform for quantum chemical density matrix renormalization group (QC-DMRG) calculations. We have developed the parallel scheme based on the in-house MPI global memory library, which combines operator and symmetry sector parallelisms, and tested its performance on three different molecules, all typical candidates for QC-DMRG calculations. In case of the largest calculation, which is the nitrogenase FeMo cofactor cluster with the active space comprising 113 electrons in 76 orbitals and bond dimension equal to 6000, our parallel approach scales up to approximately 2000 CPU cores.
Czech name
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Czech description
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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

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

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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