Classical and Quantum Approaches in Molecular Modeling

This workshop is devoted to computational molecular modeling both via classical approaches (emphasized in week 1) and quantum approaches (emphasized in week 2). Both weeks will include talks at the introductory level (Monday-Tuesday) as well at the research frontier (Wednesday-Friday).

Primary themes of the workshop are:

• Classical approaches
• Stochastic-dynamic techniques, sampling methods,andnonequilibrium simulation
• Reaction coordinates, reaction pathways, and freeenergycomputations
• Methods for incorporating quantum mechanics inmolecular dynamics: QM/MM and on-the-fly force fields
• Quantum approaches
• New achievements in Density Functional Theory
• Quantum simulation of large systems

Introductory lectures during the first week will be given byGiovanniCiccotti, Ben Leimkuhler, Mark Skeel, and Mark Tuckerman andwill survey:

1. molecular dynamics and computational statisticalmechanics
2. force fields and multiple time-scale simulation
3. approaches to incorporating quantum mechanics,polarizable forcefields, and QM/MM
4. reaction coordinates, rare events and sampling alongreaction pathways
5. non-equilibrium modeling techniques

Introductory lectures during the second week will be given byEricCancès, and Youssef Saad and will cover:

1. wavefunction methods
2. Density Functional Theory
3. basic numerical methods: discretization on basis sets,linearalgebra, SCF algorithms
4. exploration of potential energy surfaces
5. linear scaling methods