Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory

Details Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory

2004-01-26

arxiv.org/abs/cond-mat/0401498v3

J. Phys. Soc. Jpn, vol. 73, No.6, pp.1519-1524 (2004)

Physics

Condensed Matter

Materials Science

7 pages, 3 figures; corrected typos; to be published in Journal of the Phys. Soc. of Japan

Scientific paper

10.1143/JPSJ.73.1519

For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the essential character of the Hamiltonian within a limited number of basis set. Its validation is confirmed by the convergence property of the density matrix within the subspace. The following quantities are calculated; energy, force, density of states, and energy spectrum. Molecular dynamics simulation of Si(001) surface reconstruction is examined as an example, and the results reproduce the mechanism of asymmetric surface dimer.

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