FALL 2003

CSI 986: Advanced Topics in Large-Scale Physical Simulation:

Atomistic Modeling of Materials

Innovation Hall, Room 316, Thursday 4:30-7:10 PM

Course description: An advanced course on atomistic modeling and computer simulation of materials. It introduces the students to the modern methodology of atomistic simulations and provides hand-on experience through multiple examples and home assignments based on the simulation code SOLD (Simulator of Lattice Defects).

Course relationship to Graduate Program: This course is a component of the scientific core electives for the concentration area "Computer Design of Materials" of the PhD program in CSI.

Prerequisites: undergraduate degree in physics, chemistry, materials, electrical or mechanical engineering or related sciences, or permission of the instructor.

Selected topics:

· Interatomic potentials

· Static relaxation methods

· Computation of mechanical stresses in materials

· Harmonic lattice dynamics

· Saddle point search for activated processes

· Transition state theory calculations

· Monte Carlo methods (canonical and grand canonical)

· Kinetic Monte Carlo simulations

· Molecular dynamics

· Simulation of lattice defects

o Point defects

o Grain boundaries, surfaces

o Dislocations

· Parallel implementation of molecular dynamics and Monte Carlo methods

Grades:

* Homework assignments (40%)

* Mid-term exam (20%)

* Term project including an oral presentation (20%)

* Final exam (20%)

Recommended references

· Class notes and literature assigned by the instructor

· D. Frenkel and B. Smith: Understanding Molecular Simulations: From Algorithms to Applications (Academic Press, 2002)