News

We obtain the Open Research Fund of the Hefei National Laboratory for Physical Sciences at the Microscale.

Topic: Theoretical study of charge transfer dynamics in hydrogen-bonded liquids

Xiang gives an invited talk entitled Photoinduced Charge Transfer Dynamics via Semiclassical Methods at Chemical Physics Youth Forum – 2020 Theoretical and Computational Chemistry Seminar organized by the Chinese Journal of Chemical Physics, USTC, and Qiang Shi and Peng Bao from the Institute of Chemistry, CAS.

Our paper on semiclassical nonequilibrium Fermi’s golden rule for photoinduced charge transfer has been accepted by JPC B!

Zhubin Hu, Zhengqing Tong, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, Xiang Sun, Photoinduced Charge Transfer Dynamics in Carotenoid-Porphyrin-C₆₀ Triad via the Linearized Semiclassical Nonequilibrium Fermi’s Golden Rule, J. Phys. Chem. B (accepted)

 

Our paper on charge transfer rate with polarizable force fields and the right level of electronic structure was accepted by JCTC! 

Jaebeom Han, Pengzhi Zhang, Huseyin Aksu, Buddhadev Maiti, Xiang Sun*, Eitan Geva*, Barry D. Dunietz*, and Margaret S. Cheung*, On the Interplay Between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge Transfer Rates, J. Chem. Theory Comput. (accepted)

We are organizing biweekly series of Virtual International Seminar on Theoretical Advancements (VISTA). Faculty and students are welcome to propose to give a 40 min or 20 min Zoom talk. For more details on schedule, please see

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

About VISTA

The bi-weekly seminar series “Virtual International Seminar on Theory Advancement” (VISTA) is a “presentation journal”, a platform to facilitate interactions and scientific discussions of the International community at covid time and beyond. The seminar features presentations by researchers at various levels (from undergraduate students to faculty and scientists) on theory and computations for nonequilibrium dynamics of excited states and quantum dynamics, broadly defined. Of special interest to this seminar are new developments in quantum and nonadiabatic dynamics, trajectory-based and surface hopping approaches, semiclassical and quantum-classical methodologies, new software and tools for nonadiabatic and quantum dynamics, as well as the applications of these cutting-edge techniques to a variety of complex systems and materials, such as solar energy harvesting and photoresponsive materials. The experimental works that require attention of and can benefit from theoretical investigations are also of interest.

Keywords and topics:

• nonadiabatic dynamics
• excited states
• quantum dynamics
• quantum-classical methods
• charge transfer
• excitation energy transfer
• trajectory surface hopping
• TD-DFT
• algorithms, methods, and software for excited state, nonadiabatic, and quantum dynamics

Executive Committee

• Agostini, Federica University Paris-Saclay, France
• Akimov, Alexey University at Buffalo, SUNY, USA
• Barbatti, Mario Aix-Marseille University, Frace
• Blumberger, Jochen University College London, UK
• Curchod, Basile Durham University, UK
• Dupuis, Michel University at Buffalo, SUNY, USA
• Jain, Amber Indian Institute of Technology, Bombay, India
• Levine, Ben Stony Brook University, SUNY, USA
• Gonzalez, Lecitica University of Vienna, Austria
• Kilin, Dmitri North Dakota State University, USA
• Long, Run Beijing Normal University, China
• Prezhdo, Oleg University of Southern California, USA
• Rego, Luis Universidade Federal de Santa Catarina, Brazil
• Sanyal, Biplab Upsala University, Sweden
• Sun, Xiang New York University Shanghai, China
• Tretiak, Sergei Los Alamos National Laboratory, USA
• Wang, Linjun Zhejiang University
• Zhao, Jin University of Science and Technology of China, China
• Zhugayevych, Andriy Skolkovo Institute of Technology, Russia

After the most difficult time of COVID-19 pandemic, our people are coming back to campus finally. Welcome to group postdoc Zhubin Hu, and visiting graduate student Ningyi Lyu from Yale University!

Our paper on mapping spin-boson Hamiltonians for charge transfer in the molecular triad was accepted by J. Chem. Phys.! Congrats, Zhengqing!

Zhengqing Tong, Xing Gao, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, Xiang Sun*, Charge Transfer Rate Constants for the Carotenoid-Porphyrin-C₆₀ Molecular Triad Dissolved in Tetrahydrofuran: The Spin-Boson Model vs. The Linearized Semiclassical Approximation, J. Chem. Phys. 153, 044105 (2020).

Our paper entitled “Two-dimensional Raman Spectroscopy of Lennard-Jones Liquids via Ring-Polymer Molecular Dynamics” has been accepted by J. Chem. Phys., congrats, Zhengqing!

• Zhengqing Tong, Pablo E. Videla*, Kenneth A. Jung, Victor S. Batista, Xiang Sun*, Two-dimensional Raman Spectroscopy of Lennard-Jones Liquids via Ring-Polymer Molecular Dynamics, J. Chem. Phys. 153, 034117 (2020).

Xiaofang Zhang joins our group as a Master’s student research assistant, welcome!

She will participate in the ECNU-NYU joint Master’s program with the State-Key Lab of Precision Spectroscopy, ECNU. 

Domi Brian and Zengkui Liu will be joining us this summer to embark their graduate study at NYU Shanghai, welcome!