LARGE SCALE ELECTRONIC STRUCTURE CALCULATIONS: FRACTURE AND SURFACE RECONSTRUCTION OF SILICON

摘要：

We propose several novel methods, the Local OrbitalOrder N formalism and the Krylov subspace method, to calculate the density matrix without obtaining eigenstates. We then propose the hybrid scheme combining these novel methods for quantum mechanical simulation. The hybrid method has been applied to the problem of crack propagation on (001) atomic plane of crystalline silicon of systems of more than 105 atoms. The simulation shows the two-stage process of the dynamical surface formation in fracture; electronic and elastic processes. In subnano-scale systems, steps of atomic planes are created systematically in order to release the atomic elastic energy loss, which may be a precursor of the crossover from micro to nano-scale phenomena.

作者: T. FUJIWARA T. HOSHI Ft TAKAYAMA Y. IGUCHI

作者单位: Department of Applied Physics, University of Tokyo,7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Department of Applied Physics, University of Tokyo,7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Res

会议类型: 国际会议

会议名称: The Joint Conference of ICCP6 and CCP2003(第6届国际计算伦理会议)

会议地点: 北京

会议语种:英文

页码: 19-22

在线出版日期: 2004-05-23（万方平台首次上网日期，不代表论文的发表时间）