• 文献标题:   Extending the time scale in molecular dynamics simulations: Propagation of ripples in graphene
  • 文献类型:   Article
  • 作  者:   TEWARY VK
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Natl Inst Stand Technol
  • 被引频次:   5
  • DOI:   10.1103/PhysRevB.80.161409
  • 出版年:   2009

▎ 摘  要

A technique using causal Green's function is proposed for extending and bridging multiple time scales in molecular dynamics for modeling time-dependent processes at the atomistic level in nanomaterials and other physical, chemical, and biological systems. The technique is applied to model propagation of a pulse in a one-dimensional lattice of nonlinear oscillators and ripples in graphene from femtoseconds to microseconds. It is shown that, at least in the vibration problems, the technique can accelerate the convergence of molecular dynamics and extend the time scales by eight orders of magnitude.