Special Course

MS 250c

Advanced theory and computation of the properties of materials:

First-principles molecular dynamics and quantum Monte Carlo

Ronald Cohen

Visiting Professor of Materials Science and Geophysics, Carnegie Institution of Washington

The third term of this course will cover first-principles molecular dynamics, advanced density functional theory, and quantum Monte Carlo methods. This course should appeal to students of materials science, solid state chemistry, condensed matter physics, geophysics, mineralogy, and mineral physics who are interested in learning about state of the art methods for studying materials computationally, based on fundamental physics.

Computational methods are becoming coequal partners with experimental methods in these fields, and both experimental and theoretical scientists will need to have a thorough background in computational methods. Learning how to use black box programs is not enough. This course will go inside the black box, and students will learn enough to write new computational solid-state codes and modify existing codes to do what is needed. In addition to covering both fundamental and practical concepts, the course will include much hands-on programming in either Fortran or C (according to each student’s choice), and study of both state of the art and historically important literature. Class will include lectures and seminar discussions.

Textbooks:

Required: Computational Physics, J.M. Thijssen

Recommended: Quantum Monte Carlo Methods in Physics and Chemistry, M. P. Nightingale and C. J. Umrigar

Prerequisites: Ms250a and MS250b, or permission of instructor.

Organizational meeting: Monday, April 2, 3 p.m. 365 South Mudd

Class times (tentative):

Tuesdays and Thursdays, 1 p.m. to 2 p.m.,

Fridays 11 a.m. 254 South Mudd