Computational and Theoretical Chemistry

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



Sunday: Arrival and evening reception
Full days
Morning activities; afternoon departure

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. 


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.