The distributed data SCF Original Research Article

This paper describes a distributed data parallel SCF algorithm. The distinguishing features of this algorithm are: (a) columns of density and Fock matrices are distributed evenly among processors, (b) pair-wise dynamic load balancing is developed to achieve excellent load balance, (c) network communication time is minimized via careful analysis of data flow in the SCF algorithm. The developed performance models and benchmarking results illustrate good performance of the distributed data SCF algorithm.