Theoretical and Experimental Studies of Quantum Dynamics in Condensed Phase Chemical Systems

August 7, 2007 to August 10, 2007
Location : Trinity College Dublin, Ireland


  • David Coker (Boston University, USA)
  • Rodolphe Vuilleumier (Ecole Normale Supérieure, Paris, France)
  • Donal Mac Kernan (University College Dublin, Ireland)



   COST - MolSimu


While exact quantum dynamics is currently computationally prohibitive
for general potentials with more than just a few degrees of freedom,
there are a variety of exciting innovative approximate schemes that
have recently been proposed that show considerable promise for
generality, scalability, accuracy and controllability. From the
outset, these methods are designed with condensed phase applications
as the goal. These new theoretical methods are now sufficiently mature
that there are some real success stories. To mention a few examples,
some of these methods have already demonstrated significant promise
in predicting environmental effects on model proton transfer reaction
rates in solutions and in biological systems such as enzymes. Some
approaches have been shown to give a good account of vibrational
relaxation and dephasing of excited chromophores in complex
environments. Various approximate quantum dynamics schemes have been
used to explain experiments studying photoexcited, electronically non-adiabatic
reaction dynamics in solutions, clusters, and at interfaces. These
methods thus have great potential for exploring new material
properties, excited state condensed phase reactions, and time
dependent spectroscopies sensitive to non-adiabatic phenomena. There
are wide ranging technological applications of these processes: from
photocells, excited state chemical synthesis, and quantum control of
reactions, to possible applications in quantum computing and
information processing using excited molecules. Given the very
promising state of these theoretical developments, the goal of this
workshop is to bring together theoreticians working in this area and
experimentalist studying these important phenomena to explore the challenges to these methods.