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.
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