报告摘要：

We study one general thermostatting model, called "projective thermostatting dynamics (PTD)", which will flexibly accommodate the existing thermostatting dynamics (e.g. Nos\'{e}-Poincar\'{e}, Nos\'{e}-Hoov er (chain), recursive NP (chain)), activate the new research direction to the cal culation of free energy profile, and facilitate the multiple time-scale modelling and simulation as possible. In addition, PTD advances a preliminary step to realize the true non-equilibrium motion for selective degrees of freedom, by shielding from artificial effect of thermostat. On the other hand, We demonstrate that a new numerical method based on the introduction of shadow variables, which mirror physical variables, has pro mise for broadening the usefulness of multiscale methods and enhancing accuracy o r simplifying computation of averages. The method is applied to a gravitational three-body problem as well as a partially thermostatted model problem for a dilut e gas of diatomic molecules.

报告时间： 2005年11月23日(周三) 下午4:00--5:00

报告地点：科技综合楼三层311报告厅