数学与系统科学研究院

计算数学所学术报告

报告人：        Jia Zhidong

Institute of Computational Mathematics and Scientific/Engineering Computing , CAS

报告题目 Modeling MD at Constant Temperature and Numerical Computing

Abstract: Dynamical approaches are developed for modelling multiple time-scale molecular dynamics at constant temperature. The methods can be adapted to various applica tions, including mixtures of heavy and light particles, models with stiff potentials, driving reaction coordinates as well as solid with defect. Canonical sampling properties are proved under ergodicity assumption. Implications of the formulations for numerical method development are discussed and the technique is validated in numerical experiments with simplified model problems.

报告时间：2004年12月8日  下午4：00-5：00

报告地点：科技综合楼三层报告厅