Computational Methods for Molecular Simulations and Coarse-Grained Molecular Simulations

Course Introduction

Molecular models have wide applications in material science and biology. In the numerical simulations, one follows the trajectory of atoms or molecules, determined by the detailed interactions among them. This series of seminars will present the basic computational methods, the statistical-mechanics basis, as well as the connection to continuum mechanics models.

In addition, techniques for reducing the dimension of the models will be presented. They are motivated by the observation that typically such simulations are expensive, due to the small spatial and temporal scales. The focus of this part of the talk will be on the treatment of memory and random effects that arise from the reduction procedure.


Xiantao Li, The Pennsylvania State University


June 27-28, 2018


Room 602, Pao Yue-Kong library, Shanghai Jiao Tong University


June. 27 09:00 ~ 10:00 Lecture 1
June. 27 10:30 ~ 11:30 Lecture 2
June. 28 09:00 ~ 10:00 Lecture 3
June. 28 10:30 ~ 11:30 Lecture 4

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June Yu