Parallel scalability of Hartree-Fock calculations

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 i...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-03, Vol.142 (10), p.104103-104103
Main Authors: Chow, Edmond, Liu, Xing, Smelyanskiy, Mikhail, Hammond, Jeff R
Format: Article
Language:English
Subjects:
CALCULATION METHODS
CHEMISTRY
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
DENSITY MATRIX
EFFICIENCY
HARTREE-FOCK METHOD
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
PARTITION
POTENTIALS
PURIFICATION
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4913961