Welcome to 10.675J / 5.675J

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 lean 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.

Course Description

The theoretical frameworks of Hartree-Fock theory and density functional theory are presented as approximate methods to solve the many-electron problem. A variety of ways to incorporate electron correlation are discussed. The application of these techniques to calculate the reactivity and spectroscopic properties of chemical systems, in addition to the thermodynamics and kinetics of chemical processes, is emphasized. Focus on cutting edge methods to sample complex hypersurfaces, for reactions in liquids, catalysts and biological systems. Students run computations both on Athena and on multi-processor supercomputers.

Prerequisites and Questions

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. For questions or comments, send an e-mail to Professor Bernhardt L. Trout at trout@mit.edu