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Massively parallel quantum chemical density matrix renormalization group method
Author(s) -
Brabec Jiri,
Brandejs Jan,
Kowalski Karol,
Xantheas Sotiris,
Legeza Örs,
Veis Libor
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26476
Subject(s) - density matrix renormalization group , atomic orbital , massively parallel , dimension (graph theory) , physics , quantum chemical , coupled cluster , cluster (spacecraft) , computer science , renormalization group , quantum mechanics , molecule , electron , parallel computing , mathematics , combinatorics , programming language
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.