A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the density matrix without calculating eigenstates. The problem is reduced to independent linear equations at many energy points and the calculation is actually carried out only for a single energy point. The method is robust against the round-off error and the calculation can reach the machine accuracy. With the observation of residual vectors, the accuracy can be controlled, microscopically, independently for each element of the Green's function, and dynamically, at each step in dynamical simulations. The method is applied to both semiconductor and metal. 71.15.Nc, 71.15.Pd

a b s t r a c tThe Conjugate Gradient (CG) method and the Conjugate Residual (CR) method are Krylov subspace methods for solving symmetric (positive definite) linear systems. To solve nonsymmetric linear systems, the Bi-Conjugate Gradient (Bi-CG) method has been proposed as an extension of CG. Bi-CG has attractive short-term recurrences, and it is the basis for the successful variants such as Bi-CGSTAB. In this paper, we extend CR to nonsymmetric linear systems with the aim of finding an alternative basic solver. Numerical experiments show that the resulting algorithm with short-term recurrences often gives smoother convergence behavior than Bi-CG. Hence, it may take the place of Bi-CG for the successful variants.

A linear algebraic theory called the 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculations with generalized eigenvalue equations. A set of linear equations, in the form of (zS - H)x = b, are solved simultaneously with multiple Krylov subspaces. The method is implemented in a simulation package ELSES (www.elses.jp) with tight-binding-form Hamiltonians. A finite-temperature molecular dynamics simulation is carried out for metallic and insulating materials. A calculation with 10(7) atoms was realized by a workstation. The parallel efficiency is shown up to 1024 CPU cores.

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