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Advanced Scientific Computing in Chemistry

CAS CH455 - Spring Semester
D. Coker, J. Straub
This advanced undergraduate course in computational chemistry is offered as a project style computer laboratory course for senior chemistry majors. Students will use new codes written for the course to perform numerical experiments, as well as develop their own codes to solve a variety of problems in computational chemistry. The course will emphasize applications exploiting algorithms for massively parallel architectures using FORTRAN 90. Example projects include: Simulation of Brownian motion with application to enzyme-substrate binding, stochastic dynamics and Kramer's theory of activated processes for modeling chemical reactions in solution, diffusion Monte Carlo for electronic structure calculations, global optimization for protein conformational analysis, surface hopping trajectory calculations for reactive scattering processes. Relative efficiencies of SIMD vs. MIMD architectures for specific applications will be discussed. Students will be required to design and develop computational solutions to problems posed in the course. Selected solutions to these problems will be presented in the co-requisite laboratory/seminar.

Co-Requisite Laboratory/Seminar

Students from the advanced parallel computing courses meet together as a group in the weekly Laboratory/Seminar. The Seminar provides a vehicle for interdisciplinary presentations by students of their project work in the courses and serves as a forum for instruction in advanced computational techniques. The meetings are held in the advanced workstation laboratory specially designed for these courses to provide for interactive participation.
Page last updated 06/30/06. Please send comments to Cheryl Endicott
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