News

Congrats to Hao and Yitian on the acceptance of short-for-long machine-learning for nonadiabatic dynamics by J. Chem. Theory Comput.! This paper introduces a practical way to estimate memory time in non-Markovian dynamics of reduced density matrix and also compares several ML methods and physics-based methods.

• Hao Zeng, Yitian Kou, Xiang Sun, How Sophisticated Are Neural Networks Needed to Predict Long-Term Nonadiabatic Dynamics? J. Chem. Theory Comput. (DOI: 10.1021/acs.jctc.4c01223)

Xiang was invited by Prof. Laura Gagliardi (Editor-in-Chief of JCTC) to serve as a member of the Editorial Advisory Board of the Journal of Chemical Theory and Computation (JCTC) starting in January 2025.

Xiang gives an online talk at MolSSI workshop: “Machine-Learning in Quantum and Nonadiabatic Dynamics”, August 16, 2024, organized by Alexey Akimov from University at Buffalo, SUNY.

https://quantum-dynamics-hub.github.io/MolSSI_workshop2024/

Congratulations to Zengkui and Domi on the recently accepted manuscript on the PyCTRAMER package for calculating CT rate constants by J Chem Phys!

Zengkui Liu, Dominkus Brian, Xiang Sun, PyCTRAMER: A Python Package for Charge Transfer Rate Constant of Condensed-Phase Systems from Marcus Theory to Fermi’s Golden Rule, J. Chem. Phys. (DOI: 10.1063/5.0224524).

Xiang gives an invited talk at the 15th National Conference of Theoretical and Computational Chemistry (NCTCC) at Changchun, Jilin.

Xiaofang also attended the conference.

Xiang gives an invited talk at the 2024 Chinese Materials Conference & 2nd World Materials Conference in Guangzhou.

Congratulations to Zengkui and Ningyi! The benchmark paper was accepted by J. Chem. Phys. Thanks for years of collaboration with the Batista group!

Zengkui Liu⁺, Ningyi Lyu⁺, Zhubin Hu, Hao Zeng, Victor S. Batista, Xiang Sun, Benchmarking Various Nonadiabatic Semiclassical Mapping Dynamics Methods with Tensor-Train Thermo-Field Dynamics, J. Chem. Phys. (DOI: 10.1063/5.0208708).

Xiang gives a talk at the 6th National Conference on Ultrafast Spectroscopy in Beihai, Guangxi on July 7, 2024.

2024 International Symposium on Quantum Dynamics of Complex Systems

The symposium focuses on understanding the electronic and nuclear quantum effects in complex molecular systems, liquids, materials, and biomolecules. From unraveling nonadiabatic transition between multiple potential energy surfaces in photoinduced processes to elucidating the impact of nuclear tunneling and zero-point energy, quantum effects emerge as pivotal factors in these complex systems. The challenge to simulate quantum dynamics in large, disordered, and warm systems has motivated the development of new tools to accurately describe many-body interactions and quantum dynamics on the atomistic level. Through theoretical and computational approaches, efforts will be directed towards modeling quantum dynamical phenomena in realistic scenarios such as spectroscopy of condensed-phase matter, photochemical reactions in biological chromophores, and electronic energy transfer in photovoltaic devices. The symposium offers a cutting-edge platform for international scholars working in the vibrant and rapidly evolving field, fostering collaboration and innovation. The gathering of outstanding scholars will cultivate novel ideas and methodologies for tackling complex challenges. It also provides excellent learning experiences for young scholars and graduate students. The symposium is co-sponsored by the Editorial Office of the Chinese Journal of Chemical Physics and NYU-ECNU Center for Computational Chemistry at NYU Shanghai.

Date: July 2, 2024

Venue: NYU Shanghai | 567 West Yangsi Road, Pudong New District, Shanghai, China

Website: https://www.quantum-dynamics-symposium.org/

We are glad to have Yiqun Cui, Samuel Xu, and Kangqi Yang here to join our team for the summer research. Welcome!