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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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 50%, Homework 40%, Presentation/discussion of a published research articles 10%

Homework assignments will appear here as the course progresses


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

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.

Discussion of published research articles

Each student will lead a discussion of a recent research paper in the area of atomistic simulations (10 min). Papers will be posted at least one week before the discussion.

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