Physics and Astronomy - Course Details


PHYS570A — Spring 2014

PHYS570A: Computational (Bio)molecular Physics (PAST/FUTURE SEMESTER)

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.

View Additional Prerequisities

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).

Instructor(s):

Rodriguez, Jorge

Email:

jhrodrig@purdue.edu

Textbook(s) for Spring 2014
Title Author Edition ISBN Publisher Req/Opt Notes
Introduction to Molecular Symmetry(Oxford Chemistry primers) S. Ogden September 27, 2001 978-0198559108 Oxford University Press, USA Optional
Electron Correlations in Molecules and Solids (Springer Series in Solid-State Sciences) P. Fulde 3rd; (October 4, 2013) 978-3540593645 Springer Optional
Density-Functional Theory of Atoms and Molecules R.G. Parr & Yang Weitao May 26, 1994 978-0195092769 Oxford University Press, USA Optional
Computational Physics J.M. Thijssen 2nd; (April 9, 2007) 978-0521833462 Cambridge University Press Optional
Modern Quantum Chemistry: Introduction to Advanced Electrionic Structure Theory Attila Szabo & Neil S. Ostlund July 2, 1996 978-0486691862 Dover Publications Optional

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Last Updated: Aug 16, 2016 3:42 PM