Nuclear quantum effects such as zero-point energy conservation and tunnelling play an important role in many condensed-phase chemical systems. For example, zero-point energy differences are key to understanding the experimentally-observed differences in the thermodynamic properties of normal and heavy water, while both theoretical and experimental work has highlighted the role of quantum tunnelling in enzyme-catalyzed hydrogen transfer reactions. Furthermore, photochemical reactions, involving multiple potential energy surfaces, are implicitly quantum-mechanical in nature, while recent experimental work has begun to shed light on the role of quantum coherence in the efficient energy transfer processes observed in photosynthetic centers.
The challenge of understanding nuclear quantum effects in complex, many-particle systems has in recent years led to a growth in interest in the development of new theoretical tools aimed at providing an atomic-level view of quantum-chemical dynamics. New simulation methods, such as centroid molecular dynamics, ring-polymer molecular dynamics and the linearized semi-classical initial value representation provide computationally-efficient routes to calculating approximate quantum-dynamical properties in complex systems, while the development of methods such as ab initio multiple spawning have provided new insight into photochemical processes. These simulation approaches have in turn been applied to model quantum phenomena in a wide range of systems, ranging from proton transfer in aqueous environments to cis-trans photoisomerization of biological chromophores.
This principal aim of this workshop is to provide a snapshot of the current state-of-the-art in theoretical approaches for investigating nuclear quantum effects in complex, many-particle systems. This meeting will provide an open forum for researchers to discuss the development of new theoretical methods aimed at modelling time-dependent and time-independent properties in many-particle quantum-mechanical systems, as well as present recent applications of quantum simulation methods in modelling chemical processes such as hydrogen transfer and photochemical reactivity in condensed-phase environments.
If you are interested in attending a meeting, but have not received an invitation, please contact the workshop organizer about availability before registering. Most TSRC meetings are very small, typically only about 25 people.
Telluride Elementary School
447 West Columbia Ave Telluride CO 81435
|Althorpe, Stuart||University of Cambridge|
|Ananth, Nandini||Cornell University|
|Berkelbach, Timothy||Princeton University|
|Bowman, Joel||Emory Univ|
|Coker, David||Boston University|
|Cotton, Stephen||UC Berkeley|
|Habershon, Scott||University of Warwick|
|Hammes-Schiffer, Sharon||University of Illinois at Urbana-Champaign|
|Jang, Seogjoo||Queens College, CIty University of New York|
|Jones, Garth||University of East Anglia|
|Levine, Benjamin||Michigan State University|
|Makri, Nancy||University of Illinois|
|Manolopoulos, David||Oxford University|
|Markland, Thomas||Stanford University|
|Martens, Craig||University of California, Irvine|
|Martinez, Todd||Stanford University|
|McKenzie, Ross||University of Queensland|
|Miller, William||Univ of Cal, Berkeley|
|Paesani, Francesco||University of California, San Diego|
|Rossi, Mariana||University of Oxford|
|Rossky, Peter||Rice University|
|Segal, Dvira||University of Toronto|
|Subotnik, Joseph||University of Pennsylvania|
|Worth, Graham||University of Birmingham|