Developments in QM/MM and Embedding Models for Photochemical and Electron Transfer Processes
07/25/2022 - 07/29/2022
Justification and Scope : Hybrid quantum mechanical / molecular mechanical (QM/MM) methods have been developed extensively over the last few decades starting with the seminal works by Warshel, Levitt and Karplus. These methods have mostly been applicable to biological systems in ground state, specifically for enzyme catalysis. However, environment effects can be quite considerable when dealing with excited state phenomena and photoprocesses. Photon assisted processes are common in biological systems such as light harvesting complexes, fluorescent proteins and photocatalytic centers, as well as in abundance of photovoltaic materials.
While the importance of understanding, predicting and eventually controlling the environment effects on excited state processes are unequivocal, computational modeling of these effects is challenging. One of the major difficulties is describing various non-covalent interactions in a balanced manner. It is further important to be able to not only predict, but give physical interpretations to the non-covalent interactions. Furthermore, the excited state methods as developed within the electronic structure community are not always conducive to interfacing with available MM force fields and therefore, need to be suitably modified. Thus, the main challenge is development of QM and MM methodology and software in accord with each other, to make QM and MM models compatible with each other while retaining the computational accuracy and speed. This meeting proposes to bring in discussions about recent developments in the field of hybrid QM/MM models for electronic excited states and will encompass the following topics:
-Polarizable comtinuum models
-Linear response approximation
-Effective Fragment potential
-Many body expansion
-Dynamical mean field theory
-Other embedding methods
We wish to ensure an intimate workshop setting, with no more than 20 to 25 participants. If you are interested in attending, but have not received an invitation, please contact the workshop organizer before registering. If you have registered for a meeting you were not invited to, you may be subject to a $100 fee.
TSRC is about expanding the frontiers of science, exploring new ideas, and building collaborations. The workshop schedule will allow for substantial unstructured time for participants to talk and think. All participants are expected to stay for the entire duration of the workshop. Scientists are encouraged to consider bringing family or friends. Telluride offers a number of options for children's camps (including Telluride Academy, Ah Haa School for the Arts, and Pinhead Institute). There is more information on childcare, camps, and family activities on TSRC's website. Feel free to contact TSRC's staff to help with any planning and/or coordinating care.
Workshop Price: $ 390.00
Early Bird Lodging Discount Available Until: 01/15/2022
A $100.00 discount is applied to your lodging cost when you register before 01/15/2022.
All cancelled registrations are subject to a $25 Cancellation Fee. TSRC can only guarantee a refund for the balance of fees and lodging charges paid when a refund is requested prior to the Cancellation Deadline that is specific to each workshop, which in this case is 06/25/2022. TSRC always recommends that participants purchase travel insurance to protect against unforeseen, last-minute travel plan changes.