|CCL 21.06.14 Excited States and Nonadiabatic Dynamics CyberTraining Workshop|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Sun May 16 11:28:19 2021
Subject: 21.06.14 Excited States and Nonadiabatic Dynamics CyberTraining Workshop
Workshop website URL: https://compchem-cybertraining.github.io/Cyber_Training_Workshop_2021/ When/Where: June 14-26, University at Buffalo (virtually) Keywords and topics: nonadiabatic dynamics excited states quantum dynamics quantum-classical methods charge transfer excitation energy transfer trajectory surface hopping TD-DFT algorithms and methods software, programming, Python best practices, git, GitHub The school aims to provide training in a range of advanced tools for excited state and nonadiabatic molecular dynamics calculations. This year, the focus will be on the following packages: Libra (Akimov) NEXMD (Tretiak) Newton-X (Barbatti) nano-qmflows (Infante, Zapata) CAT, auto-FOX (Infante, Zapata) COLUMBUS (Lischka) QXMD (Nakano) DFTB+ CP2K Quantum Espresso ErgoSCF Scope: The CyberTraining workshop aims to educate graduate students, postdocs, researchers, and educators working in a broader field of nonadiabatic and excited-state dynamics as well as in computational material sciences in a variety of tools and methods for such types of calculations. The workshop will provide conceptual and practical hands-on training in a range of methods and cyberinfrastructure (software and platforms) for modeling excited state and nonadiabatic dynamics in abstract models and atomistic materials. We will also cover tools and workflows for building atomistic models, computing excited states of molecular and periodic systems, as well as pre- and post-processing operations, and data analysis. Participants will not only learn about using the tools but will be exposed to the underlying machinery of such methods and will be familiarized with their development. The programming-driven nature of the school will help the participants to go beyond the standard computational chemistry curriculum. The workshop will culminate with a capstone project presentation, through which the participants will demonstrate their ability to leverage the new tools in their active research. Who can apply: This summer school is primarily for graduate students working in computational modeling of excited states and nonadiabatic dynamics, both in abstract and atomistic applications/problems. The school aims to help researchers/students working either in methodology development for nonadiabatic or quantum-classical dynamics and in applied studies of various types of solar energy materials (photovoltaics, photocatalytics, etc.). Postdocs and researchers wishing to acquire the practical experience with new simulation tools and expand their knowledge in the areas of excited states and nonadiabatic dynamics are also welcome to participate. There are some restrictions, but we have done our best to make the event as accessible to the broader community as feasible. Organizer (point of contact): Prof. Alexey Akimov, University at Buffalo, SUNY, contact email: alexeyak++buffalo.eduNOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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