Hauptseminar Theorie und Simulation der weichen Materie SS 2013/MD-MC

Introduction to Molecular Dynamics and Monte-Carlo Simulations of Soft Matter

Contents

• What is soft matter?
• Molecular Dynamics
  • Periodic Boundary Conditions
  • Cell lists and Verlet lists
• Monte-Carlo
• Differences between MD and MC (time average vs. ensemble average)
• Sample systems

References

This one is an introduction to soft matter:

• Gerhard Gompper and Jan K. G. Dhont and Dieter Richter.
  "Komplexe Materialien auf mesoskopischer Skala: Was ist Weiche Materie?".
  Physik in unserer Zeit 34(1)(12–18), 2003.
  [PDF] (436 KB) [DOI]

The following book is the "bible" of Molecular Simulation:

• Daan Frenkel and Berend Smit.
  "Understanding Molecular Simulation".
  Academic Press, San Diego, 2002.
  [DOI]

This one is another very good book on simulations:

• Mike P. Allen and Dominik J. Tildesley.
  "Computer Simulation of Liquids".
  Oxford Science Publications, Clarendon Press, Oxford, 1987.
  

This one is the original paper of the Monte-Carlo method:

• N. Metropolis and A. W. Rosenbluth and M. N. Rosenbluth and A. H. Teller and E. Teller.
  "Equation of State Calculations by Fast Computing Machines".
  The Journal of Chemical Physics 21(6)(1087), 1953.
  The original paper of the Metropolis algorithm.
  [PDF] (608 KB) [DOI]