schedule.md

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 the up-to-date information of Libra's capabilities
• Learn about the best practices of NA-MD and related simulations with the Libra code
• Get an overview of theoretical background for corresponding computational methods
• Learn how to use the Libra code in your research and initiate such activities
• Learn how to become a contributor to the Libra code

Schedule

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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	Instructors
July 7, 2024, Sunday	Arrivals and Welcome dinner.
July 8, 2024 (Day 1), Monday, Presentations	Morning, 9 am - noon Worshop Opening: goals, logistics, details. Overview of the CCR CyberInfrastructure. Setups. (60 min) General overview of Libra software. Lecture (60 min) Presentation 1: Wei Li(30 min) Presentation 2: Lili Rassouli (30 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm Presentation 3: Mohammad Shakiba (30 min) Presentation 4: Fulu Zheng (30 min) Presentation 5: Qingxin Zhang (30 min) Presentation 6: Miguel Recio (30 min) Presentation 7: Daeho Han (30 min) Presentation 8: Dora Voeroes (30 min) Presentation 9: Kevin Walsh (30 min)	Alexey Akimov, participants
July 9, 2024 (Day 2), Tuesday, SOFT, HEOM, TSH and Ehrenfest with Model Hamiltonians	Morning, 9 am - noon Define model Hamiltonians (60 min) SOFT calcultaions in Libra (60 min) Discussions and Collaborations (60 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm TSH and Ehrenfest dynamics with 1D model Hamiltonians (120 min) HEOM for spin-boson Hamiltonian (60 min) Discussions and Collaborations (30 min)	Alexey Akimov
July 10, 2024 (Day 3), Wednesday, QTAG and XF methods for Model Hamiltonians	Morning, 9 am - noon Quantum Trajectories with Adaptive Gaussians (QTAG). Lecture (40 min) VISTA seminar 73 QTAG: Demo (30 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm Hands on with QTAG (30 min) Exact factorization (XF) theories and independent-trajectory XF methods. Lecture. (60 min) XF methods: SHXF, MQCXF, MFXF dynamics on model systems. Demo and Hands on (90 min) Discussions and Collaborations (60 min)	Sophya Garashchuk, Daeho Han, Alexey Akimov
July 11, 2024 (Day 4), Thursday, TSH for atomistic systems	Morning, 9 am - noon. Overview of the atomistic NA-MD calculations workflow with Libra. Lecture (30 min) Conducting electronic structure calculation with CP2K. Demo and Hands on. (60 min) NBRA NA-MD workflow with Libra/CP2K interface (steps 2 and 3) with DFT and xTB. Demo and Hands on (90 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm. NBRA NA-MD workflow with Libra/CP2K interface (step 4). Demo and Hands on (60 min) Analyzing the dynamics results and generating timescales. Demo and Hands on (60 min) NAC-free approach: Belyaev-Lebedev Landau-Zener (BLLZ) (30 min) Known pitfalls. Lecture and discussion.(30 min) Discussions and Collaborations (30 min)	Mohammad Shakiba, Qingxin Zhang, Alexey Akimov
July 12, 2024 (Day 5), Friday, Machine Learning in NA-MD	Morning, 9 am - noon. Hands on with Python packages and tools for ML. Demo and Hands on (60 min) Introduction to Kohn-Sham Hamiltonian mapping (KSHM) approach. Lecture. (30 min) KSHM in Libra to accelerate overlap/time-overlap calculations. Demo and Hands on (90 min) Noon - 1:30 pm Lunch break Afternoon, 1:30 pm - 5:00 pm The KSHM workflow for NA-MD of materials. Demo and Hands on (60 min) Discussions and Collaborations (150 min) Closing. Exploring Buffalo.	Mohammad Shakiba, Alexey Akimov
July 13, 2024, Saturday	Departure.

Participants

Number	Name	Role	Institution	Country	Supervisor	Mode of Participation
1	Saheer V C	faculty	Government College Kasaragod	India	Prof. Sanjay Kumar	virtual
2	Dora Voeroes	GRA-4	University of Vienna, Institute of Theoretical Chemistry	Austria	Prof. Leticia Gonzalez	in-person
3	Wei Li	faculty	Hunan Agricultural University	China	N/A	virtual
4	Sandip Bhusal	GRA-1	New Jersey Institute of Technology	USA	Prof. Farnaz Shakib	in-person
5	Gabriel Phun	PD	UC Riverside	USA	Prof. Bryan Wong	virtual
6	Bishal Tiwari	MSc.	University of North Bengal	India	Prof. Anirban Misra	virtual
7	Pingzhi Zhang	GRA-1	Hunan Agricultural University	China	Prof. Wei Li	virtual
8	Junping Xie	UG	Xiangtan University	China	Prof. Wei Li	virtual
9	Yuchen Wang	PD	New York University	USA	Prof. Nora Hoffmann	in-person
10	Matinehsadat Hosseinigheidari	GRA-1	University at Buffalo	USA	Prof. Uttam Singisetti	in-person
11	Kevin Walsh	GRA-2	Brandeis University	USA	Prof. Rebecca Gieseking	in-person
12	Michael Anim Safo	GRA-2	University of South Carolina	USA	Prof. Sophya Garashchuk	in-person
13	Anna Hehn	faculty	Christian-Albrechts-University Kiel	Germany	N/A	virtual
14	Michael Schulz	GRA-1	Christian-Albrechts-University Kiel	Germany	Prof. Anna Hehn	virtual
15	Jan-Robert Vogt	GRA-1	Christian-Albrechts-University Kiel	Germany	Prof. Anna Hehn	virtual
16	Animesh Datta	GRA-4	University at Buffalo	USA	Prof. Uttam Singisetti	in-person
17	Xuyan Ma	GRA-3	University at Buffalo	USA	Prof. Michel Dupuis	in-person
18	Victor Suarez	GRA-3	Georgia Tech	USA	Prof. Joshua Kretchmer	in-person
19	Yuxiang Liu	PD	Johns Hopkins University	USA	Prof. Thomas Frauenheim	in-person
20	Miguel Recio	GRA-4	Universitat de Barcelona	Spain	Prof. Angel Morales-Garcia	virtual
21	Olivia Hill	GRA-1	University of Southern California	USA	Prof. Oleg Prezhdo	virtual
22	Fatemeh Afshar Ghahremani	GRA-2	University of Southern California	USA	Prof. Oleg Prezhdo	in-person
23	Sanchari Sannigrahi	GRA-1	University of Rochester	USA	Prof. Pengfei (Frank) Huo	in-person
24	Fulu Zheng	faculty	Constructor University	Germany	N/A	in-person
25	Qingxin Zhang	GRA-2	University at Buffalo	USA	Prof. Alexey Akimov	in-person
26	Kosar Yasin	GRA-1	University at Buffalo	USA	Prof. Alexey Akimov	in-person
27	Layla Heidarizadeh	GRA-1	University at Buffalo	USA	Prof. Alexey Akimov	in-person
28	Lili Rassouli	GRA-3	University at Buffalo	USA	Prof. Michel Dupuis	virtual
29	Hamid Zabihi	UG	Shahid Bahonar University of Kerman	Iran	Prof. Gholam Reza Khayati	virtual

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