June 11-23, 2023
9:00 am - 5:00 pm EDT
Instructors: Alexey Akimov, Graham Worth, Michael Filatov, Niri Govind, Daniel Mejia Rodriguez, Micheline Soley
Helpers: Qingxin Zhang, Mohammad Shakiba, Eryn Spinlove, Konstantin Komarov, Edoardo Apra
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 not only will 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.
Keywords and topics:
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:
The school will leverage the OnDemand gateway at the University at Buffalo
When: June 11-23, 2023. Add to your Google Calendar.
Where: University at Buffalo, SUNY, North Campus. Get directions with OpenStreetMap or Google Maps.
Contact: Please email alexeyak@buffalo.edu for more information.
The details may vary and the order of topics may be changed, the topics may be omitted or added. Please check for the updates.
Prepare your application package (you will need it in the next steps)
2.1. your CV (including graduate or undergraduate GPA)
2.2. a statement of purpose PDF should describe in no more than 2 pages:
2.3. request your advisor to submit a letter of recommendation for you to the following email: “alexeyak AT buffalo DOT edu”, please replace “AT” and “DOT” with the corresponding characters
This summer school is for graduate students, postdocs, and young faculty (and undergraduate in exceptional cases) 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.
Competitive selection The applicants will be selected based on the strength of their statement of purpose, as well as the adequate support of their supervisors and their level of fundamental preparation. The lack of training in specialized methods and software is not a problem. What is more important is how ready the applicants are to absorb the new knowlege, how efficiently they can operate during the workshop, and how critical the use of the methods/tools covered in the workshop may be for your future research or career (e.g. educating others).
Capacity. This year, the event will take place in the in-person format. We will accommodate 20+ in-person participants (excluding instructors).
This workshop is made possible by the NSF-OAC CyberTraining program. Thank you!