0537008 - ÚFCH JH 2022 RIV US eng J - Journal Article
Brabec, Jiří - Brandejs, Jan - Kowalski, K. - Xantheas, S. - Legeza, Ö. - Veis, Libor
Massively parallel quantum chemical density matrix renormalization group method.
Journal of Computational Chemistry. Roč. 42, č. 8 (2021), s. 534-455. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR(CZ) GJ18-18940Y
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : dmrg * massive parallelization * mpi * quantum chemistry * strong correlation
OECD category: Physical chemistry
Impact factor: 3.672, year: 2021
Method of publishing: Limited access

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.
Permanent Link: http://hdl.handle.net/11104/0314770