Organisers

• David Coker (Boston University)
• Rodolphe Vuilleumier (Ecole normale supérieure)
• Donal Mac Kernan (University College Dublin)

Supports

 SimBioMa

 CECAM

 COST - MolSimu

Description

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.

Scientific Objectives

The workshop will bring together various groups of researchers with different perspectives on alternative approaches to quantum dynamics, but they all share a common problem: how best to implement their ideas for general, large scale condensed phase applications. Many of the approaches that have been presented have really only been implemented for a limited range of model test problems, and many approaches face fundamental difficulties of algorithm stability for more general applications. The main focus of the meeting will thus be to highlight possible connections between approximate methods that might be stable for large systems but can't accurately represent certain quantum effects, with the essential features of more elaborate quantum methods which might provide a good representation of the relevant quantum effects but become numerically intractable for large systems. This meeting is thus a match making expedition looking for the best marriage of methods and approximate theories for treating quantum dynamics in condensed phase systems. The other key focus will be on what we can do with current methods and for this purpose we plan to have presentations from experimental groups who are probing quantum dynamics in molecular, material, and biological systems that we think we can, or soon will be able to address in quantum dynamics calculations using these new methods.