Administrative Information

Instructor:         Prof. David Sholl DH A220, x84207,

Office Hours: Rather than holding specific office hours for this course, I am happy to meet with you whenever you have questions. Although you are welcome to visit my office at any time, the probability of finding me with a block of time that I can give you my full attention is greatly enhanced if you send me email in advance and make an appointment.

Class Times and Locations:  Tuesday and Thursday, 1:30 - 2:50 pm, Doherty Hall A310

Textbook: Understanding Molecular Simulation: From Algorithms to Applications, Daan Frenkel and Berend Smit, Academic Press. The web site maintained by the authors for this book can be found here.

Class Objectives

By the end of this class, you should be able to:

  1. Understand Molecular Dynamics and Monte Carlo simulations of atomic and molecular systems in the solid, liquid, and gas states.
  2. Appreciate the wide variety of molecular simulation methods that have been developed, and choose an appropriate method to determine a desired material property.
  3. Appreciate the physical significance and theoretical uses for various thermodynamic ensembles.
  4. Understand how microscopic properties (e.g, atomic velocities and trajectories) are related to macroscopic material properties such as temperature, specific heat, diffusivities etc.
  5. Understand the shortcomings and pitfalls of molecular simulations and have a sense of other available computational approaches for determining material properties.
  6. Critically assess articles from the scientific literature that utilize molecular simulations.

Grading Details

Your grade in this class will be comprised of three portions:

Homework exercises (40% of total grade) These exercises will include development of short codes in Matlab to explore some of the fundamental techniques we will learn, exercises based on case-studies from the textbook using existing Fortran codes, theoretical exercises, and short writing assignments based on papers we will read from the scientific literature.

Midsemester project (30% of total grade) These projects will be performed in small teams. Details of these projects will be discussed in class.

Final paper (30 % of grade) You will write a paper reviewing a small collection of papers from the scientific literature covering a topic relevant to the class. You are encouraged to choose a topic of interest to you (although you may not use your thesis topic if you are a graduate student working on a theoretical thesis). Details of the process that will culminate in writing this paper will be discussed in class.

This class will have no exams.

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Page last updated: 01/03/2005