Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory
摘要
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.
引用
@article{arxiv.cond-mat/0401498,
title = {Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory},
author = {Ryu Takayama and Takeo Hoshi and Takeo Fujiwara},
journal= {arXiv preprint arXiv:cond-mat/0401498},
year = {2009}
}
备注
7 pages, 3 figures; corrected typos; to be published in Journal of the Phys. Soc. of Japan