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IMA Annual Program Year Workshop
Classical and Quantum Approaches in Molecular Modeling
July 23 - August 3, 2007

Eric CancesCERMICS
Giovanni CiccottiUniversità di Roma "La Sapienza"
Benedict LeimkuhlerUniversity of Edinburgh
Nicola MarzariMassachusetts Institute of Technology
Yousef SaadUniversity of Minnesota, Twin Cities
Gustavo ScuseriaRice University
Robert SkeelPurdue University
Mark TuckermanNew York University
Group PhotoThis 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, and nonequilibrium simulation
    • Reaction coordinates, reaction pathways, and free energy computations
    • Methods for incorporating quantum mechanics in molecular 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 by Giovanni Ciccotti, Ben Leimkuhler, Mark Skeel, and Mark Tuckerman and will survey:

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

Introductory lectures during the second week will be given by Eric Cancès, and Youssef Saad and will cover:

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

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