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GTFock: A Distributed Framework for Fock Matrix Construction

The principal computational bottleneck in many quantum chemistry calculations, including the Hartree-Fock (HF) method and Density Functional Theory (DFT) is the construction of the Fock matrix as the contraction of a 4D tensor of electron repulsion integrals and a 2D tensor. GTFock is a highly scalable parallel framework for performing this calculation on supercomputers, which features reduced communication and improved load balance. GTFock was tested on the Stampede and other supercomputers and was shown to have nearly linear speedup upto thousands of nodes. This software, in particular, has better scalability than NWChem, one of the premier quantum chemistry software packages for large scale electronic structure calculations, on examples that stress scalability.

This software was developed collaboratively by Xing Liu, myself, and Edmond Chow at Georgia Tech in the USA.

Features: Parallelisation with OpenMP and MPI, implemented in C.

Link: https://code.google.com/archive/p/gtfock/

Related publication:

1. X. Liu, A. Patel, and E. Chow. A new scalable parallel algorithm for Fock matrix construction. IEEE 28th international parallel and distributed processing symposium (IPDPS), 2014.