January 9-15, 2022
09:00 am - 5:00 pm EDT
Instructors: Alexey Akimov
Helpers: Mohammad Shakiba
The Libra Winter School aims to provide training to graduate students, postdocs, researchers, and educators working in a broader field of nonadiabatic and excited-state dynamics as well as in computational material sciences. The workshop will provide conceptual and practical hands-on training in a range of methods for modeling excited state and nonadiabatic dynamics in abstract models and atomistic materials. Nearly all activities will leverage and showcase the capabilities of the Libra code developed by the instructors group. They will learn to install and use the Libra package for building atomistic models, computing excited states of molecular and periodic systems, as well as pre- and post-processing operations, and data analysis. The participants will also learn to use several popular electronic structure packages such as CP2K, Quantum Espresso, and DFTB+/xTB and how these packages could be used with Libra to conduct atomistic modeling of the excited states and nonadiabatic dynamics in realistic materials.
The school will leverage the OnDemand gateway at the University at Buffalo and will focus on the following codes:
When: January 9-15, 2022. Add to your Google Calendar.
Where: University at Buffalo, SUNY, North Campus, Natural Sciences Complex. 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.
| Date | Topics |
| January 9, 2022, Sunday |
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| January 10, 2022 (Day 1), Monday |
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| January 11, 2022 (Day 2), Tuesday |
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| January 12, 2022 (Day 3), Wednesday |
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| January 13, 2022 (Day 4), Thursday |
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| January 14, 2022 (Day 5), Friday |
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| January 15, 2022, Saturday |
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This winter school is primarily for graduate students working in computational modeling of excited states and nonadiabatic dynamics, both in abstract and atomistic applications/problems. Senior undergraduate students with relevant experience and training are also welcome.
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 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 is no restriction for the international applicants to participate, but keep in mind that the international travel expenses may not be covered in full.
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:
your current/ongoing research projects and interests;
if and how you plan to use the Libra software in your research;
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
The anticipated class size is about 10 people, so the selection is competitive. In particular, this means that we may limit the selection of applicants from the same research group or institution.
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 applicant is to absorb new knowledge, 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.
The successful applicants will be provided with stipends toward covering their logging, meal, and travel expenses.
There is a limit on the travel expenses that we can reimburse, so any extra costs are up for the participants to cover. This is especially the case for any potential international participants.
This workshop is made possible by the NSF-CSSI program. Thank you!