July 7-13, 2024
09:00 am - 5:00 pm EDT
Instructors: Alexey Akimov, Sophya Garashchuk, Mohammad Shakiba, Daeho Han
Helpers: Qingxin Zhang
This Libra Workshop and Summer School is an event for current and future Libra software developers and users. Through the workshop component on the first day of the event (July 8), the participants will share their experiences using the Libra software in their research as well as their contributions to its development. The 30-min presentation slots are allocated to each presenter. We particularly encourage the international practitioners of the code to present on this day. The Summer School component will provide updates on the most recent changes and additions to the code, to improve the community’s awareness of its new features and capabilities. It will also provide conceptual and hands-on training to the participants on applying mixed quantum-classical methods for nonadiabatic and excited-state dynamics available in the Libra software. The participants will go through a series of practical hands-on exercises to experience a range of methods and computational workflows available in the Libra software. Modeling of excited state and nonadiabatic dynamics will be conducted for atomistic models of materials and abstract Hamiltonians. Some of the latest capabilities of Libra will be highlighted, such as using machine learning approaches for nonadiabatic dynamics in materials, using exact factorization, quantum trajectory with adaptive Gaussians (QTAG) as well as a broad range of decoherence correction and surface hopping schemes. The computational workflows for atomistic simulations that rely on third-party electronic structure calculation codes interfaced with the Libra code will be discussed.
The school will leverage the OnDemand gateway at the University at Buffalo and will focus on the following codes:
When: July 7-13, 2024. 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.
This summer school is for graduate students, postdocs, and researchers working in computational modeling of excited states and nonadiabatic dynamics, either abstract or atomistic applications/problems. Exceptional senior undergraduate students with relevant experience and training may be considered. As indicated in the synopsis, the preference will be given to the past or present Libra users and developers. However, we also welcome other applicants who have strong plans for using or contributing to the code in the near future.
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;
your prior experience with Libra package or a plan on how you envision to leverage 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 (except when invited by the organizers)
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. It is important to realize that since the focus of this event in on Libra software, its use and development, the priority will be given to the past and current Libra users and developers, as well as to those having strong plans of using the code in their research in the near future.
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. For international participants coming in person we may be able to cover only a fraction of your expenses. The Buffalo-area students are also eligible to apply, but will not be eligible for the stipends.
This workshop is made possible by the NSF OAC program, Award 1931366. Thank you!