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Up Directory CCL 21.06.14 Excited States and Nonadiabatic Dynamics CyberTraining Workshop
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Date: Sun May 16 11:28:19 2021
Subject: 21.06.14 Excited States and Nonadiabatic Dynamics CyberTraining Workshop
Workshop  website URL:

When/Where: June 14-26, University at Buffalo (virtually)

Keywords and topics:
    nonadiabatic dynamics
    excited states
    quantum dynamics
    quantum-classical methods
    charge transfer
    excitation energy transfer
    trajectory surface hopping
    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:

    Libra (Akimov)
    NEXMD (Tretiak)
    Newton-X (Barbatti)
    nano-qmflows (Infante, Zapata)
    CAT, auto-FOX (Infante, Zapata)
    COLUMBUS (Lischka)
    QXMD (Nakano)
    Quantum Espresso

Scope: 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.

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 welcome to 

There are some restrictions, but we have done our best to make 
the event as accessible to the broader community as feasible.

Organizer (point of contact): Prof. Alexey Akimov, University at Buffalo, 
SUNY, contact email:
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