Computational and Theoretical Chemistry

Location: 
Westminster College
City, State: 
Salt Lake City, UT
Instructor(s): 
Tricia Shepherd (Westminster College), Rigoberto Hernandez and David Sherrill (Georgia Institute of Technology)
Date: 
22 Jun 2014 - 27 Jun 2014

WEEK-LONG cCWCS WORKSHOP

 

Sunday: Arrival and evening reception
Monday-Thursday:
Full days
Friday:
Morning activities; afternoon departure
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The aims of this workshop are to (i) provide a working understanding of theoretical and computational methods for understanding molecules and their reactivity in the gas- and liquid- phases, and (ii) introduce existing software for obtaining observable quantities describing such systems.  The workshop is divided into two 1.5 hour interactive lectures separated by a break in the morning, and hands-on computer laboratory work in the afternoon.  The latter is intended to help participants apply the methods and programs beyond the course. 

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Sunday evening: Reception

Monday: Review of classical mechanics. Statistical mechanics, ideal systems.
*Hands-on computer laboratory on molecular mechanics calculations.

Tuesday: Nonideal systems, spin Ising model. Continuum liquids.
*Hands-on computer laboratory on molecular dynamics simulations.

Wednesday: Current research topics in statistical mechanics and dynamics. Molecular mechanics.
*Hands-on computer laboratory on Monte Carlo simulations

Thursday: Hartree-Fock molecular orbital theory and basis sets. 
*Hands-on computer laboratory on electronic structure calculations.

Fridaymorning: Introduction to electron correlation methods.  Current research topics in electronic structure theory.