Workshop Details
Quantum Effects in Condensed-Phase Systems
07/08/2013 - 07/12/2013
Meeting Description:

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.

Meeting Venue:

Telluride Intermediate School
725 West Colorado Avenue Telluride CO 81435

Quantum Effects in Condensed-Phase Systems Registered Meeting Participants:
Participant Organization
Althorpe, Stuart University of Cambridge
Ananth, Nandini Cornell University
Batista, Victor Yale
Ceriotti, Michele University of Oxford
Coker, David Boston University
Habershon, Scott University of Warwick
Hammes-Schiffer, Sharon University of Illinois
Isborn, Christine UC Merced
Ishizaki, Akihito Institute for Molecular Science
Kapral, Raymond University of Toronto
Kelly, Aaron Stanford University
, Thomas JGU Mainz
Makri, Nancy Univ. of Illinois
Mandelshtam, Vladimir Univ. Cal. Irvine
Markland, Tom Stanford University
Martinez, Todd Stanford University
Masiello , David University of Washington
McKenzie, Ross University of Queensland
Michaelides, Angelos UCL
Miller, Thomas Caltech
Miller, William Univ of California,Berkeley
Morrone, Joseph Columbia University
Olaya-Castro, Alexandra University College London
Paesani, Francesco University of California, San Diego
Reichman, David Columbia University
Ruckenbauer, Matthias Goethe-University Frankfurt am Main
Shalashilin, Dmitry School of Chemistry
Shi, Qiang Institute of Chemistry, Chinese Academy of Science
Subotnik, Joseph University of Pennsylvania
Tuckerman, Mark New York University
Worth, Graham University of Birmingham

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