Shifted Conjugate-Orthogonal-Conjugate-Gradient Method and Its Application to Double Orbital Extended Hubbard Model(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

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概要

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• We discuss the shifted conjugate-orthogonal-conjugate-gradient (COCG) method, which can be used to solve a series of linear equations generated by a number of scalar shifts, without performing time-consuming matrix-vector operations, except at a single reference energy. This is a type of CG method and is robust and has an expression of the accuracy of the calculated result that requires no additional calculation cost. The shifted COCG is useful for calculating the Green's function of a many-electron Hamiltonian, which has a very large dimension. We applied the shifted COCG method to the double orbital extended Hubbard model with twelve electrons on a periodic √<8>×√<8> site system, with the dimension of the Hamiltonian equal to 64,128,064, and we found that the ground state is an insulator. We also discuss the main points of reducing the amount of memory required to apply COCG algorithm.

• 社団法人日本物理学会の論文
• 2008-11-15

著者

• Fujiwara Takeo

  Center For Research And Development Of Higher Education The University Of Tokyo:core Research For Ev

• YAMAMOTO Susumu

  Center for Research and Development of Higher Education, The University of Tokyo

• SOGABE Tomohiro

  Department of Computational Science and Engineering, Nagoya University

• HOSHI Takeo

  Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (CREST-JST

• ZHANG Shao-Liang

  Department of Computational Science and Engineering, Nagoya University

• Hoshi Takeo

  Core Research For Evolutional Science And Technology Japan Science And Technology Agency (crest-jst)

• Sogabe Tomohiro

  Department Of Computational Science And Engineering Nagoya University

• Zhang Shao-liang

  Department Of Computational Science And Engineering Nagoya University

• Zhang Shao-liang

  Department Of Applied Physics University Of Tokyo

• Yamamoto Susumu

  Center For Research And Development Of Higher Education The University Of Tokyo:core Research For Ev

関連論文

• Shifted Conjugate-Orthogonal-Conjugate-Gradient Method and Its Application to Double Orbital Extended Hubbard Model(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
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