PHYS57000 (PHYS570A) Spring 2012
Computational (Bio)molecular Physics
Offering:
Sem. 1, 2, 3. Class 3, Cr. 3
Prerequisites:
Recommended background is Quantum Mechanics as taught in graduate (PHYS 660 or equivalent) or senior undergraduate (PHYS 460 & 461 or equivalent) courses and some familiarity with computer programming. The course is appropriate for students from physics, chemistry, biology, materials/computer science and related disciplines.
Description:
First principle (ab initio) methods provide significant insight about the electronic structure (ES) and physical properties of structures of interest in physics, chemistry, biology and materials science. These methods are particularly useful for understanding the electronic structure of molecular systems, such as active sites in metalloproteins or molecular nanostructures, and for interpreting experiments that probe their ground or excited states. This course will offer an introduction to the underlying theory and practical applications of some computational methods of electronic structure:
* Hartree-Fock Theory
* Kohn-Sham Density Functional Theory
* Car-Parinello Molecular Dynamics
For more information, please contact Prof. Jorge H. Rodriguez (270 Physics).
Textbook(s) for Spring 2012
| Course | Title | Author | Edition | ISBN | Publisher |
|---|---|---|---|---|---|
| PHYS570A | RECOMMENDED: Introduction to Molecular Symmetry | S. Ogden | Latest(Jan. 1, 2002) | 0198559100 | Oxford Higher Education |
| PHYS570A | RECOMMENDED: Electron Correlations in Molecolues & Solids | P. Fulde | 3rd | 3540-595640 | Springer |
| PHYS570A | REQUIRED: Density Functional Theory of Atoms & Molecules | R.G. Parr & W. Yang | May 1, 1994; Reprint edition(Paperback) | 0195092767 | Oxford University Press |
| PHYS570A | REQUIRED: Computational Physics | J.M. Thijssen | 1999, Paperback | 0521575885 | Cambridge University Press |
| PHYS570A | RECOMMENDED: Modern Quantum Chemistry | Attila Szabo & Neil S. Ostlund | July 2, 1996 (Paperback) | 0486691861 | Dover Publications |
| PHYS570A | Introduction to Molecular Symmetry | J. S. Ogden | 1st; (September 27, 2001) | 0198559100 | Oxford University Press |