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A parallel algorithm of icsym forcomplexsymmetric linear systems in quantum chemistry

Zhang Y., Lv Q., Xiao M., Xie G., Breitkopf P.

Computer Science

2018

Vol. 19 (4)

385--401

Computational effort is a common issue for solving large-scale complex symmetric linear systems, particularly in quantum chemistry applications. In order to alleviate this problem, we propose a parallel algorithm of improved conjugate gradient-type iterative (ICSYM). Using three-term recurrence relation and or- thogonal properties of residual vectors to replace the tridiagonalization process of classical CSYM, which allows to decrease the degree of the reduce-operator from two to one communication at each iteration and to reduce the amount of vector updates and vector multiplications. Several numerical examples are implemented to show that high performance of proposed improved version is obtained both in convergent rate and in parallel efficiency.