CCL Home Page
Up Directory CCL 21.06.14 Excited States and Nonadiabatic Dynamics CyberTraining Workshop
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Sun May 16 11:28:19 2021
Subject: 21.06.14 Excited States and Nonadiabatic Dynamics CyberTraining Workshop
Workshop  website URL: 
https://compchem-cybertraining.github.io/Cyber_Training_Workshop_2021/

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
    TD-DFT
    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)
    DFTB+
    CP2K
    Quantum Espresso
    ErgoSCF


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 
participate.

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: alexeyak++buffalo.edu
NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
All @ signs were changed to ++ to fight spam. Before you send e-mail, you need to change ++ to @
For example: change joe++big123comp.com to joe@big123comp.com
Please let colleagues know about conference listingts at Computational Chemistry List Conference Page at http://www.ccl.net/chemistry/a/conferences/.

Please help: If you find this conference list useful but you noticed some conference missing, please consider including it here by using the Conference Submission Page. It is free but your support is welcome. You will help others!!!

Modified: Sun May 16 15:28:19 2021 GMT
Page accessed 429 times since Sun May 16 15:26:30 2021 GMT

Please help maintain CCL: If you found that your conference is listed here, please consider supporting CCL as a Supporting Member or use other Paid Services of CCL to ensure the continuation of this useful service. We cannot do it without your help.