Accuracy control in ultra-large-scale electronic structure calculation

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.

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

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Cited by in corpus (3)

• O(N) methods in electronic structure calculations
• A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces --
• Development of simulation package for atomic processes of ultra-large-scale system based on electronic structure theory