Abstract
We review our recently developed methods of solving large-scale simultaneous linearequations and applications to electronic structure calculations both in one-electron theoryand many-electron theory. This is the shifted COCG (conjugate orthogonal conjugategradient) method based on the Krylov subspace, and the most important issue forapplications is the shift equation and the seed switching method, which greatly reduce thecomputational cost. The applications to nano-scale Si crystals and the double orbitalextended Hubbard model are presented.
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