Abstract:
Nonadiabatic transition dynamics lies at the core of many electron/hole transfer, photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest proposed “Phasenraum” and the Ehrenfest theorem, we report a conceptually novel trajectory-based nonadiabatic dynamics approach, nonadiabatic field (NaF), based on a generalized exact coordinate–momentum phase space formulation of quantum mechanics, which includes U(F)/U(F-1) constraint phase space for electronic degrees of freedom (DOFs) and infinite phase space for nuclear DOFs. It does not employ the conventional Born–Oppenheimer or Ehrenfest trajectory in the nonadiabatic coupling region. Instead, in NaF the equations of motion of the independent trajectory involve a nonadiabatic nuclear force term in addition to an adiabatic nuclear force term of a single electronic state. A few benchmark tests for gas phase and condensed phase systems indicate that NaF offers a practical tool to capture the correct correlation of electronic and nuclear dynamics for processes where the states remain coupled all the time as well as for the asymptotic region where the coupling of electronic states vanishes.
Biography:
Jian Liu is the Peking University Boya Distinguished Professor. He received his B.S. from the University of Science & Technology of China in 2000 and Ph.D. from the University of Illinois at Urbana−Champaign in 2005. He then did postdoctoral work at the University of California, Berkeley, and was a research associate at Stanford University before he joined Peking University in 2012. He was the recipient of the 2019 Pople Medal of the Asia-Pacific Association of Theoretical and Computational Chemists. His research interests have been focused on the development of phase space formulations of quantum mechanics and trajectory-based methods for studying statistical mechanics and dynamics of real complex (large) molecular systems.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai
This event is open to the NYU Shanghai, NYU, ECNU community and the computational chemistry community.