Massively parallel quantum chemical density matrix renormalization group method
Status PubMed-not-MEDLINE Language English Country United States Media print-electronic
Document type Journal Article
PubMed
33377527
DOI
10.1002/jcc.26476
Knihovny.cz E-resources
- Keywords
- DMRG, MPI, massive parallelization, quantum chemistry, strong correlation,
- Publication type
- Journal Article MeSH
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.
Faculty of Mathematics and Physics Charles University Prague Czech Republic
Pacific Northwest National Laboratory Richland Washington USA
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