A parallel algorithm of icsym forcomplexsymmetric linear systems in quantum chemistry

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

Identyfikatory

DOI

10.7494/csci.2018.19.4.2868

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

complex symmetric linear systems; parallel computing; improved conjugate gradient-type iterative algorithm (ICSYM)

• Wydawca: Wydawnictwa AGH
• Czasopismo: Computer Science
• Rocznik: 2018
• Tom: Vol. 19 (4)
• Strony: 385--401
• Opis fizyczny: Bibliogr. 21 poz., rys., tab.

Twórcy

autor

Zhang Y.

• School of Mechanical Engineering, Northwestern Polytechnical University, Box 552, Xi'an, 710072, Shaanxi, China

autor

Lv Q.

• Department of Applied Mathematics, Northwestern Polytechnical University, Xi'an 710072, Shaanxi, China

autor

Xiao M.

• Department of Applied Mathematics, Northwestern Polytechnical University, Xi'an 710072, Shaanxi, China

autor

Xie G.

• School of Marine Science and Technology, Northwestern Polytechnical University, Box 24, Xi'an, 710072, Shaanxi, China

autor

Breitkopf P.

• Sorbonne Universites, Universite de Technologie de Compiegne, Laboratoire Roberval, France

Bibliografia

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