WEEK-LONG cCWCS WORKSHOP
Sunday: Arrival and evening reception
Monday-Thursday: Full days
Friday: 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.