layout	title
page	Schedule and Participants

Workshop Objectives

Get practical experience with Libra software, including modeling excited states phenomena in model and atomistic systems
Get an overview of theoretical background for corresponding computational methods

Detailed schedule of the workshop

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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
January 9, 2022, Sunday	Arrivals and Welcome dinner.
January 10, 2022 (Day 1), Monday	Opening. Intro to Jupyter and Python. Introduction to Adiabatic and Nonadiabatic molecular dynamics. Libra installation and testing examples. Classical MD with the force fields in Libra. Exploring PESs.
January 11, 2022 (Day 2), Tuesday	General overview of the Libra code. TSH and Ehrenfest dynamics: model Hamiltonians in Libra. Hierarchy of equations of motion (HEOM) calculations with Libra. Wavepacket/DVR calculations with Libra.
January 12, 2022 (Day 3), Wednesday	Electronic structure theory overview. Libra' semiempirics and built-in integrals. Hands on with Quantum Espresso. Hands on with DFTB+. Hands on with CP2k/xTB.
January 13, 2022 (Day 4), Thursday	Atomistic simulations of NA-MD in materials, using Libra/DFTB+, Libra/cp2k, and Libra/QE interfaces.
January 14, 2022 (Day 5), Friday	Continued: Atomistic simulations of NA-MD in materials, using Libra/DFTB+, Libra/cp2k, and Libra/QE interfaces. Additional capabilities of Libra: introduction to neural networks/machine learning. Closing. Farewell dinner. Exploring Buffalo.
January 15, 2022, Saturday	Exploring Buffalo/Departure.

Number	Name	Role	Institution	Country	Supervisor
1	Qingxin Zhang	GRA-2	University at Buffalo	US, NY	Michele Dupuis
2	Kai T. Liu	GRA-3	Duke University	US, NC	David N. Beratan
3	Xuyan Ma	GRA-2	University at Buffalo	US, NY	Michele Dupuis
4	Nina Glaser	GRA-1	ETH Zurich	Switzerland	Markus Reiher
5	Justin Kyle Kirkland	PD	Brigham Young University	US, UT	Daniel H. Ess
6	Michael Davenport	GRA-2	Brigham Young University	US, UT	Daniel H. Ess
7	Austin Hill	GRA-2	University of South Carolina	US, SC	Sophya Garashchuk
8	Braden M. Weight	GRA-2	University of Rochester	US, NY	Pengfei (Frank) Huo
9	Matthew Dutra	PD	University of South Carolina	US, SC	Sophya Garashchuk
10	Kaili Jiang	PD	Rutgers University	US, NJ	Michele Pavanello
11	Yifan Yao	GRA-3	University of Illinois Urbana Champaign	US, IL	Andre Schleife
12	Elizabeth Stippell	GRA-1	University of Southern California	US, CA	Oleg Prezhdo
13	Shriya Gumber	GRA-1	University of Southern California	US, CA	Oleg Prezhdo
14	Ali Kefayati	GRA-1	University at Buffalo	US, NY	Vasilii Perebeinos

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