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Quantum Chemistry

Massively parallel quantum chemical density matrix renormalization group method

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Authors: Jiri Brabec, Jan Brandejs, Karol Kowalski, Sotiris Xantheas, Örs Legeza, Libor Veis

Year

2020

Paper ID

5296

Status

Peer-reviewed

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~2 min

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Abstract

AbstractWe 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.

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AbstractWe 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)...

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References & Citation Signals

[1] DOI https://doi.org/10.1002/jcc.26476 [2] Publisher https://doi.org/10.1002/jcc.26476

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