June 14-26, 2021
11:00 am - 5:00 pm EDT
Instructors: Alexey Akimov, Jeanette Sperhac, Sudhakar Pamidighantam, Ivan Infante, Felipe Zapata, Sergei Tretiak, Walter Malone, Mario Barbatti, Ljiljana Stojanovic, Hans Lischka, Amber Jain, Aiichiro Nakano
Helpers: Mohammad Shakiba, Bas van Beek, Juliette Zito, Roberta Pascazio, Thomas Linker, Reed Nieman
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.
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 14-26, 2021. Add to your Google Calendar.
Where: University at Buffalo, SUNY, North Campus (virtual). 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 | Instructors |
| June 14, 2021 (Day 1), Monday | Alexey Akimov, Jeanette Sperhac, Sudhakar Pamidighantam | |
| June 15, 2021 (Day 2), Tuesday | Ivan Infante, Felipe Zapata, Alexey Akimov | |
| June 16, 2021 (Day 3), Wednesday | Amber Jain, Alexey Akimov | |
| June 17, 2021 (Day 4), Thursday | Ivan Infante, Felipe Zapata, Alexey Akimov | |
| June 18, 2021 (Day 5), Friday | Sergei Tretiak, Walter Malone | |
| June 19, 2021 (Day 6), Saturday | On your own. Projects time | |
| June 20, 2021 (Day 7), Sunday | On your own. Projects time | |
| June 21, 2021 (Day 8), Monday | Aiichiro Nakano, Tom Linker, Alexey Akimov | |
| June 22, 2021 (Day 9), Tuesday | Hans Lischka, Alexey Akimov | |
| June 23, 2021 (Day 10), Wednesday | Mario Barbatti, Ljiljana Stojanovic, Hans Lischka | |
| June 24, 2021 (Day 11), Thursday | Mario Barbatti, Hans Lischka | |
| June 25, 2021 (Day 12), Friday |
|
| Name | Affiliation | Role/Software covered |
|---|---|---|
| Dr. Alexey Akimov | University at Buffalo, USA | Workshop coordinator, Instructor for: Libra, DFTB+, ErgoSCF, CP2k, QXMD, etc. |
| Ms. Jeanette Sperhac | University at Buffalo Center for Computational Research, USA | Workshop coordinator, Instructor for: Jupyter, Open OnDemand, UB CCR HPC |
| Dr. Sudhakar Pamidighantam | Indiana University, USA | Instructor for: SEAGrid platform |
| Dr. Sergei Tretiak | Los Alamos National Laboratory, USA | Instructor for: NEXMD |
| Dr. Walter Malone | Los Alamos National Laboratory, USA | Instructor for: NEXMD |
| Dr. Ivan Infante | Istituto Italiano di Tecnologia, Italy | Instructor for: CAT, FOX, nano-qmflows, CP2k |
| Dr. Felipe Zapata | Netherlands eScience Center, Netherlands | Instructor for: CAT, FOX, nano-qmflows, CP2k |
| Dr. Hans Lischka | Texas Tech University | Instructor for: COLUMBUS, Newton-X |
| Dr. Mario Barbatti | Aix-Marseille University, France | Instructor for: Newton-X, DFTB+ |
| Dr. Ljiljana Stojanovic | University College London, UK | Instructor for Newton-X, DFTB+ |
| Dr. Amber Jain | Indian Institute of Technology, India | Instructor: HEOM (in Libra) |
| Dr. Aiichiro Nakano | University of Southern California, USA | Instructor for: QXMD |
| Name | Affiliation | Role/Software covered |
|---|---|---|
| Mr. Mohammad Shakiba | Shahid Bahonar University of Kerman, Iran | Co-instructor for: CP2k, Libra/CP2k |
| Mr. Bas van Been | Vrije Universiteit Amsterdam, The Netherlands | Co-instructor for: CAT, FOX, nano-qmflows |
| Ms. Juliette Zito | Istituto Italiano di Tecnologia, Italy | Co-instructor for: CAT, FOX, nano-qmflows |
| Ms. Roberta Pascazio | Istituto Italiano di Tecnologia, Italy | Co-instructor for CAT, FOX |
| Dr. Reed Nieman | Texas Tech University, USA | Co-instructor for COLUMBUS |
| Mr. Thomas Linker | University of Southern California, USA | Co-instructor for: QXMD |
| Name | Role/Software covered |
|---|---|
| Ms. Dori Sajdak | UB CCR system administrator, UB VPN, Open OnDemand, HPC accounts, etc. |
| Ms. Cynthia Cornelius | UB CCR system administrator, program installation, environment configurations, etc. |
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 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 welcomed 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).
The VPN cap/instructing efficiency limit. The hands-on session will be facilitated by the CyberInfrastructure built at the UB CCR cluster. As such, users have to use VPN to remotely access the cluster. The UBIT department has provided a block of 30 external VPNs for non-UB participants (including about 10 instructors). This number sets the limit of about 20 people for non-instructor participants we can accept to the fully-fledged (talks/demos + hands-on) event. However, more participants may be admitted to the theory talks/demo sessions.
Export control limit. Certain countries (e.g. China, Iran, Russia, etc.) can not be issued the UB VPN, so the participants from these countries can not use the UB CCR cyberinftrastructure during the hands-on activities. Such participants may still be admitted to the theory talks/demo sessions. In your application, please indicate if you would like to participate without access of UB CCR facilities. In this case, you may need to rely on your own installations or may simply be here for the theory talks and demos.
Group champions. We anticipate the workshop may be of interest to more than 1 person from any given research group. To broaden and diversify the participation, we will admit only 1 person from any research group (2, if we have room) to a fully-fledged workshop (talks/demos + hands-on). This is the group champion. Although this person will not be allowed to share their login credentials with other group members, they are free to communicate with other group members (that may be accepted to the workshop as non-champions) during hands-on exercises and share their screens with the group mates. In your application, please indicate whether you are selected by the group as the group champion. If you are not assigned to be the group champion, but still want to participate in the event (either relying on your own installations, or working with your group champion, or just staying for the theory talks/demos), please indicate this in your application.
This workshop is made possible by the NSF-OAC CyberTraining program. Thank you!