课程简介
Course Introduction
This course mainly focus on how to compute thermal transport properties by molecular dynamics simulations. Usually, two methods are widely used to compute lattice thermal conductivity. one is non-equilibrium molecular dynamics (NEMD) based on the Fourier law, and the other is equilibrium molecular dynamics (EMD) based on the Green-kubo formula derived from the fluctuation-dissipation theorem and linear response theory, which relates themal conductivity with heat current autocorrelation function (HCACF).
教学大纲
Teaching Syllabus
The outline of this course shows below:
1. How to select the potential field?
2. How to establish the structure and give the initial velocity and initial displacement.
3. The definition of some imporant physical quantities on thermal transport. for example, heat flux, temperature.
4. Distinguish several ensembles, for example, NPT, NVT, NVE et al.
5. How to deal with the data from lammps.
6. Several details must be careful.
