A numerical method for calculating the Green's function arising from electronic structure theory

DOI10.1007/978-3-540-46375-7_24MaRDI QIDQ2820564zbMATH OpenOpenAlexFDO

Authors Tomohiro Sogabe, Takeo Hoshi, Shao-Liang Zhang, Takeo Fujiwara

Publication date 9 September 2016

Published in Frontiers of Computational Science (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/math/0602652

Mathematics Subject Classification ID

Iterative numerical methods for linear systems (65F10)

Abstract: We developed a fast numerical methodfor complex symmetric shifted linear systems, which is motivated by the quantum-mechanical (electronic-structure) theory in nanoscale materials. The method is named shifted Conjugate Orthogonal Conjugate Gradient (shifted COCG) method. The formulation is given and several numerical aspects are discussed.

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Cites work

• Arnoldi methods for large Sylvester-like observer matrix equations, and an associated algorithm for partial spectrum assignment
• BiCGStab() for families of shifted linear systems

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