Institute for Research in Fundamental Sciences
PhD Course on

Numerical Modeling and Simulation in Condensed Matter (NMS)
Jalal Sarabadani
School of Nano Science, Institute for Research in Fundamental Sciences (IPM)
Start date: Sunday, 6 December 2020 (16 Azar 1399)

First we learn how some simple experiments can be modeled in computer. Then a short review on how differential equations are numerically solved is presented. After that, different ensembles such as NVE, NVT, NPT and \muVT are shortly reviewed, and coarse grain molecular dynamics (MD) simulation is introduced. Using the above knowledge we will learn how some quantities (coming from stat. phys.) are calculated for quite a few examples. Finally, we will focus on Monte Carlo simulation. Moreover, to perform MD simulations we learn how to install and use LAMMPS (a software package), and for visualization we will use visual molecular dynamics (VMD) package, and to present the results xmgrace and gnuplot are employed. It is assumed that the students know at least one programming language such as C, C++ or Fortran etc. .

Classical References (Books):

  • Understanding Molecular Simulation, by: D. Frenkel and B. Smit.
  • Computer Simulation of Liquids, by: M. P. Allen and D. J. Tildesley.

Reference for LAMMPS:

Weekly schedule: Sunday/Tuesday, 13:00 - 15:00


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