Efficient computation of the density matrix with error control on distributed computer systems
27 Sep 2019
•
Kruchinina Anastasia
•
Rudberg Elias
•
Rubensson Emanuel H.
The recursive polynomial expansion for construction of a density matrix
approximation with rigorous error control [J. Chem. Phys...128, 074106 (2008)]
is implemented in the quantum chemistry program Ergo [SoftwareX 7, 107 (2018)]
using the Chunks and Tasks matrix library [Parallel Comput. 57, 87 (2016)]. The
expansion is based on second-order polynomials and accelerated by the
scale-and-fold technique [J. Chem. Theory Comput. 7, 1233 (2011)]. We evaluate
the performance of the implementation by computing the density matrix from the
Fock matrix in the large-scale self-consistent field calculations. We
demonstrate that the amount of communicated data per worker process tends to a
constant with increasing system size and number of computer nodes such that the
amount of work per worker process is fixed.(read more)