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Accuracy control in ultra-large-scale electronic structure calculation | | Takeo Hoshi
; | | Date: |
1 Aug 2007 | | 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. | | Source: | arXiv, 0708.0127 | | Services: | Forum | Review | PDF | Favorites | |
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