Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session F02: Towards Discovery in Chemistry with Quantum Computers III
8:00 AM–11:00 AM,
Tuesday, March 15, 2022
Room: McCormick Place W-175C
Sponsoring
Unit:
DCP
Chair: Mekena Metcalf, LBNL
Abstract: F02.00009 : DMRG-based methods for large-scale applications in strongly correlated quantum chemistry
10:24 AM–11:00 AM
Presenter:
Libor Veis
(J. Heyrovský Institute of Physical Chemistry, Czech Republic)
Author:
Libor Veis
(J. Heyrovský Institute of Physical Chemistry, Czech Republic)
In this talk, I will introduce MOLMPS, the new scalable C++ DMRG implementation, which we have recently developed in order to push the envelope of QC-DMRG calculations. The MOLMPS parallel scheme is based on the in-house MPI global memory library, combines operator and symmetry sector parallelisms, and exploits data locality at maximum. I will present the performance tests with the largest calculation of nitrogenase FeMo cofactor cluster with the active space comprising 113 electrons in 76 orbitals and bond dimension equal to 6000, where we achieved scaling up to approximately 2000 CPU cores.
The DMRG method is very successfull in recovering the strong (static) electron correlation, however, in order to treat the real-life problems with chemical accuracy, one needs some post-DMRG method for capturing the missing dynamical electron correlation. I will discuss two such approaches, which we have recently introduced and tested in connection with DMRG, namely the tailored coupled clusters and the adiabatic connection, which might be used also in the context of variational quantum algorithms.
Last but not least, I would like to sketch how the matrix product state (MPS) wave functions produced by the DMRG algorithm may potentially help as initial guesses of hybrid quantum- classical algorithms.
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