Physics – Condensed Matter – Materials Science
Scientific paper
2005-03-16
Phys. Rev. B 73, 165108 (2006)
Physics
Condensed Matter
Materials Science
10 pages, 9 figures. To appear in Phys. Rev. B. A PDF file with better graphics is available at http://fujimac.t.u-tokyo.ac.jp
Scientific paper
10.1103/PhysRevB.73.165108
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.
Fujiwara Takanori
Hoshi Takeo
Sogabe Tomohiro
Takayama Ryu
Zhang Shi-Lin
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