Workshop Details
Multi-Scale Quantum Mechanical Analysis of Condensed Phase Systems: Methods and Applications
07/23/2018 - 07/27/2018
Meeting Description:

Synopsis: Multi-scale quantum mechanical methods are instrumental to the analysis of condensed phase problems, especially those involve reactive events and/or electronically excited states. In addition to the well-established hybrid quantum mechanical/molecular mechanical (QM/MM) approaches, a number of emerging techniques based on quantum mechanical force fields (Xpol, mDC), linear-scaling quantum mechanical methods (FMO, GMBE), embedding approaches and the coupling between QM and coarse-grained (e.g., Discrete Molecular Dynamics) models also start to be applied to realistic condensed phase problems. To help maximize the impact of these novel developments on the chemical and biological communities, we plan to bring together leading developers and practitioners of these methods to identify the bottlenecks/challenges that limit the applicability of existing methods to large-scale condensed phase problems as well as appropriate benchmarks for novel multi-scale QM methods. We also hope the workshop will foster collaborations that help tackle these challenges and lead to the next generation of multi-scale QM methods that are generally applicable to a broad range of chemical, materials and biological problems.

We believe the scope of this workshop is complementary to several other related workshops that focus on: (i). Intermolecular interactions (Ken Jordan et al.) - which largely focuses on the development of potential energy functions (force fields) for non-reactive processes; (ii). Electronic Structure Methods (Garnet Chan et al.) - which focuses on highly correlated methods.


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.

Supporting Files:

Meeting Venue:

Telluride Intermediate School
725 West Colorado Ave Telluride CO, 81435

Multi-Scale Quantum Mechanical Analysis of Condensed Phase Systems: Methods and Applications Registered Meeting Participants:
Participant Organization
Aradi, Balint University of Bremen
Řezáč, Jan Institute of Organic Chemistry and Biochemistry
Beran, Gregory University of California Riverside
Cui, Qiang Boston University
Elstner, Marcus KIT
Goldman, Nir LLNL
Herbert, John Ohio State University
Hourahine, Ben The University of Strathclyde
Humeniuk, Alexander Würzburg University
Kulik, Heather Massachusetts Institute of Technology
Lee, Seung Mi Korea Research Institute of Standards and Science
Li, Guohui Laboratory of Molecular Modeling and Design, Stat
Nam, Kwangho University of Texas Arlington
Nebgen, Ben Los Alamos National Laboratory
Negre, Christian Los Alamos National Laboratory
Niehaus, Thomas Université Claude Bernard Lyon 1
Niklasson, Anders Theoretical Division, Los Alamos National Laborato
Ono, Junichi Waseda University
Rüger, Robert Software for Chemistry & Materials BV
Shuai, Zhigang Tsinghua University
Simmonett, Andrew National Institutes of Health
Slipchenko, Lyudmila [4th Reservation] Purdue University
Thomas, Frauenheim University of Bremen
Tretiak, Sergei Los Alamos National Laboratory
Wang, Lu Rutgers University
Wesolowski, Tomasz University of Geneva
Woodcock, H. Lee University of South Florida
Yam, Chi Yung Beijing Computational Science Research Center
York, Darrin Rutgers, the State University of NJ

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