Computational quantum mechanics of molecular and extended systems

Lectures: 2 sessions / week, 1.5 hours / session

The course teaches the art of quantum mechanical calculations from both the chemistry and physics point of view. It, thus, falls somewhere between a laboratory course and a lecture course. In a laboratory course, you must learn by doing, and it is more important that you learn how to run the equipment well and how to interpret the data than that you learn how a piece of equipment is constructed and what exactly is under its cover. Similarly, in this course, you will learn how to run various quantum codes correctly and how to interpret the output of the codes, but you will not necessarily need to know how each algorithm in the 100's of 1000's of lines of code works. On the other hand, you will learn the theories behind the computer codes, so that you will be able to interpret the output of the codes. You will also learn about applications of computational quantum mechanical methods, in order to understand their potential and scope. Finally, you will gain insight into the current research and development of these methods to know where the field is going and what to expect in the future.

There are no specific prerequisites, just permission of the instructor. It is expected that students should be able relatively quickly to become comfortable with advanced concepts from mathematics and physics.

Szabo, Attila, and Neil S. Ostlund. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. New York: McGraw-Hill, Inc., 1989. ISBN: 9780070627390.

There is no suitable textbook for this course. The best one still seems to be Modern Quantum Chemistry by Szabo and Ostlund, which is "required" for the course. Introduction to Quantum Chemistry by Frank Jensen has similar material, but also includes a discussion of density functional theory and has a useful chapter, 12 "Transition State Theory and Statistical Mechanics." It also has helpful descriptions of many of the methods that Gaussian uses. It is "recommended" for the course. Finally, see the References document for other helpful books.

Gaussian03: Used to perform quantum mechanical calculations.

GaussView: GUI, used to create job files, run jobs, and visualize output.

CPMD: Car-Parrinello Molecular Dynamics Web site.

Sun and Linux® machines

NCSA (National Computational Science Alliance): SGI Origin 2000 (796 processors)

There are five problem sets in this course. Each student is required to complete a final project.

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