Multiscale modeling and related hybrid approaches

摘要：

The general representation about the multiscalc modeling and related approaches is briefly reported. The hybrid schemes for coupling between quantum mechanics and molecular mechanics subsystem are introduced and reviewed focusing on recent progress involving the density functional theory based formalism and the methodology of scaled position method as well as scaled position link atom method. The hybrid approaches have important theoretical sense and application potential, especially, for the fields of materials science. Concurrently the hybrid energy density method-density functional-based is also reported, which is from our recent works. Finally, the look into future is briefly presented.

关键词： Multiscale modeling Hybrid approaches Coupling mechanism Local with environment Energy density method

作者: C.Y.Wang Xu Zhang

作者单位: Department of Physics, Tsinghua University, Beijing 100084, PR China;ICMP, CAS, 72 Wenhua Road, Shen Department of Physics, Tsinghua University, Beijing 100084, PR China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 476-488

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）