University of Virginia, Department of Materials Science and Engineering

Spring 2018, Tuesday and Thursday, 2:00 - 3:15 pm
Thornton Hall D115

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about the corresponding project

MSE 4270/6270: Introduction to Atomistic Simulations

Instructor: Leonid V. Zhigilei
Office: Wilsdorf Hall, Room 303D
Office Hours: open
Telephone: (434) 243 3582


Class e-mail list: e-mail

Main text: Handouts and lecture notes (Handouts will appear in this page as course progresses).

Books for the course (including books placed on reserve circulate) are listed here.

Grading: Term project 55%, Homework 45%

Homework assignments will appear here as the course progresses
Homework #1 was due Thursday, February 1
Homework #2 was due Tuesday, February 13
Homework #3 was due Thursday, February 22
Homework #4 was due Thursday, March 15
Homework #5 was due Tuesday, March 20
Homework #6 (the last one!) was due Tuesday, April 3
  [unix help and simple Fortran and C++ examples]
Mini-symposium (presentation of term projects): 9:00 am - 5:00 pm, Sunday, May 6 and Monday, May 7, in Thornton Hall D115
Tentative program of the mini-symposium can be found here


The course introduces students to atomic-level computational methods commonly used in Materials Science, Physics, Chemistry, and Mechanical Engineering. The molecular dynamics and Monte Carlo methods are discussed in depth, from the introduction to the basic concepts to the overview of the current state-of-the-art. Some of the emerging methods for mesoscopic and multiscale modeling are also discussed in the context of real materials-related problems (mechanical and thermodynamic properties, phase transformations, microstructure evolution during processing). Success stories and limitations of contemporary computational methods are considered.

The emphasis of the course is on getting practical experience in designing and performing computer simulations. Pre-written codes implementing atomistic computational methods will be provided. Students will use and modify the pre-written codes and write their own simulation and data analysis codes while working on their homework assignments and term projects. A set of example problems for term project will be provided, although students are encouraged to choose a project relevant to their thesis research.

Recent research articles in the area of atomistic modeling will be discussed, with each student leadong a discussion of a recent research paper. Students will learn to assess the quality and significance of published computational results.


Topics that will be covered include:

Term project

Objective: To get experience in designing and performing computer simulations.

Parts of the project:

  1. Design (or adapt an idea from literature) a simulation that is of scientific or computational interest to you
  2. Choose and justify a computational approach appropriate for the problem of interest
  3. Write the code (or parts of the code that have not been supplied)
  4. Run simulations and analyze the results
  5. Prepare a report; include electronic copies of your code
  6. Present your results to the class (mini-symposium)
February 1st - decide in the topic/title of your project and inform the instructor
March 1st - prepare the first draft of the introduction (with references to relevant papers) and discuss progress with instructor (optional)
May 5th and 6th (tentative dates) - turn in a report; give a presentation to the class at a mini-symposium

A set of example problems for term projects can be found here.

Projects: A problem chosen for the term project should have some science content and be doable in the timeframe of one semester. Students are encouraged to choose a project relevant to their thesis research. If the intention is to continue computational work in the future, the term project may be a well-defined part of a larger research project.

link to the topics of the term projects

"The purpose of computation is insight, not numbers."
        Richard Hamming     Computational Materials Group     Materials Science & Engineering