Work

A Parallel Algorithm of Icsym for Complex Symmetric Linear Systems in Quantum Chemistry

Year: 2018

Type: article

Abstract: 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 (CSYM). Using three-term recurrence relation and orthogonal 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.

Source: Computer Science

DOI: 10.7494/csci.2018.19.4.2868

Authors: Yingchun Zhang, Quanyi Lv, Manyu Xiao, Gongnan Xie, Piotr Breitkopf

Institutions: Northwestern Polytechnical University, Université de Technologie de Compiègne, Laboratoire Roberval

Language: English

Topic: Matrix Theory and Algorithms

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: diamond

Funders: Northwestern University, National Natural Science Foundation of China, Northwestern Polytechnical University, Natural Science Foundation of Shaanxi Province

Awards: G1669868842, G3975773333, G7649323290