University at Buffalo, SUNY (virtual)

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

Excited States and Nonadiabatic Dynamics CyberTraining Workshop 2021

About the Summer School and Workshop

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

Logistics

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.

Schedule

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

Our team

Our instructors

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

Our co-instructors/helpers

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

The UB Center for Computational Research team

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.

Participation

How to apply to the school

  1. Read this page carefully
  2. 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;
    • how you plan to use the CyberTraining skill gained in this workshop in your research, for instance if you expect using any of the packages that will be covered at this workshop (see the agenda);
    • propose at least one potential project to be completed during the summer school; the project will be presented at the end of the event and should involving one or more tools/software covered during the workshop (see the agenda). The quality and feasibility of the proposed workshop projects will be considered during the selection of the participants.

    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

  3. Complete the Registration form

Important dates

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 welcomed to participate.

Selection and restrictions

Acknowledgement

This workshop is made possible by the NSF-OAC CyberTraining program. Thank you!