Accuracy control in ultra-large-scale electronic structure calculation
Materials Science
2011-11-10 v1
Abstract
Numerical aspects are investigated in ultra-large-scale electronic structure calculation. Accuracy control methods in process (molecular-dynamics) calculation are focused. Flexible control methods are proposed so as to control variational freedoms, automatically at each time step, within the framework of generalized Wannier state theory. The method is demonstrated in silicon cleavage simulation with 10^2-10^5 atoms. The idea is of general importance among process calculations and is also used in Krylov subspace theory, another large-scale-calculation theory.
Cite
@article{arxiv.0708.0127,
title = {Accuracy control in ultra-large-scale electronic structure calculation},
author = {Takeo Hoshi},
journal= {arXiv preprint arXiv:0708.0127},
year = {2011}
}
Comments
8 pages, 3 figures. To appear in J.Phys. Condens. Matter. A preprint PDF file in better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/index_e.html