Excited States and Nonadiabatic Dynamics CyberTraining Workshop 2022

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 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:

• nonadiabatic dynamics
• excited states
• quantum dynamics
• quantum-classical methods
• charge transfer
• excitation energy transfer
• trajectory surface hopping
• coupled trajectories
• exact factorization
• TD-DFT, CASSCF, GW/BSE
• algorithms and methods
• software, programming, Python
• best practices, Git, GitHub

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:

• pyUNIxMD (Min)
• CT-MQC (Ibele)
• SHARC (Mai)
• SHARC/COBRAMM (Avagliano)
• OpenMolcas (Mai, Avagliano)
• ORCA (Mai)
• Hefei-NAMD (Zhao, Chu)
• Quantum Espresso (Zhao, Chu)
• BerkeleyGW and paratec (Zhang)
• DynEMol (Rego)
• Libra (Akimov)
• DFTB+ (Shakiba)
• CP2K (Shakiba)
• TBD (Kilin)

The school will leverage the OnDemand gateway at the University at Buffalo

Logistics

When: July 3-15, 2022. 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.

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
July 3, 2022 (Day 1), Sunday	Arrivals Welcome dinner	None
July 4, 2022 (Day 2), Monday	Morning, 9 am - noon Introduction. Overview of the CCR CyberInfrastructure and auxiliary Software (30 min) Working with Git and GitHub. Python/Jupyter. Best practices. Theory and Hands on (90 min) General overview of Libra. Demos on various auxiliary capabilities and simple hands ons (60 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm Quantum Trajectories with Adaptive Gaussians (QTAG). Lecture (30 min) Quantum Trajectories with Adaptive Gaussians (QTAG). Demo and Hands on (30 min) Machine learning capabilities of Libra: Lecture, Demo, and Hands on (60 min) HEOM and DVR in Libra. Lecture, Demo, and Hands on (90 min)	Alexey Akimov, Matthew Dutra
July 5, 2022 (Day 3), Tuesday	Morning, 9 am - noon Theory of adiabatic and nonadiabatic dynamics. Lecture (90 min) TSH and Ehrenfest dynamics with model Hamiltonians in Libra. Hands on (90 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm NA-MD in finite and condensed matter systems with xTB and TD-DFT with Libra/CP2k code. Lecture and Hands on	Alexey Akimov, Mohammad Shakiba
July 6, 2022 (Day 4), Wednesday	Morning, 9 am - noon MM and non-adiabatic trajectory methods (Ehrenfest, FSSH, CSDM). Theory (90 min) DynEMol code. Hands on (90 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm DynEMol Q and A and students projects (60 min) QM/MM for excited states. Theory (75 min) COBRAMM/Amber. Hands on (75 min)	Luis Rego, Davide Avagliano
July 7, 2022 (Day 5), Thursday	Morning, 9 am - noon COBRAMM/Amber. Hands on (60 min) Excited states calculations with CASSCF. Theory (60 min) CASSCF with OpenMolcas. Hands on (60 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm From FSSH to SHARC, practical aspects. Theory (60 min) SHARC with CASSCF. Hands on (90 min)	Sebastian Mai, Davide Avagliano
July 8, 2022 (Day 6), Friday	Morning, 9 am - noon Excited states with TDDFT (in ORCA) and LVC model potentials. Theory (60 min) SHARC with LVC: Preparing parameters from TDDFT and running a swarm of LVC trajectories. Hands on (120 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm Trajectory analysis with SHARC. Theory (60 min) Trajectory analysis with SHARC. Hands on (60 min) SHARC with COMRAMM. Hands on (90 min)	Sebastian Mai, Davide Avagliano
July 9, 2022 (Day 7), Saturday	On your own. Projects time
July 10, 2022 (Day 8), Sunday	On your own. Projects time
July 11, 2022 (Day 9), Monday	Morning, 9 am - noon Theory of exact-factorization based TSH SHXF + alhpa Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm Demo and hands on with pyUNIxMD + DFTB Interfacing pyUNIxMD with external packages	Seung Kyu Min, Dae Ho Han
July 12, 2022 (Day 10), Tuesday	Morning, 9 am - noon Introduction to the Exact Factorization quantities. Lecture (50 min) Trajectory based algorithms from EF. Lecture (50 min) CT-MQC and CT-TSH (50 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm hands on with model systems. Observing and understanding time dependent potentials and trajectories within the EF picture with the G-CTMQC code	Lea-Maria Ibele
July 13, 2022 (Day 11), Wednesday	Excited state calculations in condesned-matter systems with BerkeleyGW and paratec codes Excited state calculations in condesned-matter systems with BerkeleyGW and paratec codes	Peihong Zhang
July 14, 2022 (Day 12), Thursday	Morning, 9 am - noon Nonadiabatic dynamics using Hefei-NA-MD code. Lectures and Demos Nonadiabatic dynamics using Hefei-NA-MD code. Hands on Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm Nonadiabatic dynamics using Hefei-NA-MD code. Hands on NA-MD calculations in condensed matter systems with Libra/QE/eQE codes.(60 min) NA-MD with ML in Libra. Theory. Hands on (30 min)	Jin Zhao, Weibin Wang, Qijing Zheng, Mohammad Shakiba, and Alexey Akimov
July 15, 2022 (Day 13), Friday	Nonadiabatic dynamics calculations in extended systems with KS-TD-DFT NA-MD method Closing dinner.	Dmitrii Kilin
July 16, 2022 (Day 14), Saturday	Departure.

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 and shortly after the summer school; the project will be presented shortly after the event (within 1 week). It should leverage 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

• Workshop application materials are due 5 pm EDT, June 10, 2022
• Students and Postdocs will be notified of their admission by June 15, 2022
• Workshop starts: 9 am EDT, July 3, 2022
• Workshop ends: 5 pm EDT, June 15, 2022

Who can apply

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.

Selection and restrictions

• 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 a hybrid format. We will accommodate 15-20 in-person participants (excluding instructors). There is no limit to the capacity of the participants wishing to attend remotely, however the remote users who wish to utilize our CyberInfrastructure have to use VPN to remotely access the cluster. There is a limit on how many VPNs the UBIT department can provide. Furthermore, participants from certain countries with the export control limitations (e.g. China, Iran, Russia, etc.) can not be issued the UB VPN. The participants from such 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.

Acknowledgement

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