title: Parallel scalability of Hartree-Fock calculations.
abstract: Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.
authors.affiliation: School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0765, USA.
authors.forename: Edmond
authors.initials: E
authors.lastname: Chow
authors.affiliation: School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0765, USA.
authors.forename: Xing
authors.initials: X
authors.lastname: Liu
authors.affiliation: Parallel Computing Lab, Intel Corporation, Santa Clara, California 95054-1549, USA.
authors.forename: Mikhail
authors.initials: M
authors.lastname: Smelyanskiy
authors.affiliation: Parallel Computing Lab, Intel Corporation, Santa Clara, California 95054-1549, USA.
authors.forename: Jeff R
authors.initials: JR
authors.lastname: Hammond