Quantum Dynamics

A molecular or periodic system is described by specifying the positions and momenta of both electrons and nuclei. In chemical reactions, these positions and momenta would change with time as per the quantum mechanical rules, resulting in the formation of new bonds and/or the dissociation of old bonds. As such, capturing the dynamics of electrons and nuclei accurately will enable us to predict the precise outcomes of a reaction, and it is one of the central challenges of modern quantum chemistry.

Since computing the accurate dynamics of both electrons and nuclei quantum mechanically is a formidable task, various approximations are used to obtain the coupled dynamics of electrons and nuclei. One such common approximation is to treat nuclei classically and electrons quantum mechanically. These methods are known as mixed-quantum-classical (MQC) methods. In our group, we develop, implement, and use various MQC methods, such as Ehrenfest dynamics, Fewest-Switches Surface-Hopping, Quasi-diabatic partial linearized density matrix (QD-PLDM), etc. to study the quantum dynamics of various interesting and/or industrially relevant reactions.

Relevant Publications


  1. Sharma SRKC Yamijala, Ravindra Shinde, Kota Hanasaki, Zulfikhar A Ali, Bryan M Wong. Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory. Journal of Hazardous Materials 423, 127026, (2021). Full text

  2. Sharma SRKC Yamijala and Pengfei Huo. Direct Nonadiabatic Simulations of the Photoinduced Charge Transfer Dynamics. The Journal of Physical Chemistry A 125 (2), 628–635, (2021).Full text

  3. José M Rodrı́guez-Borbón, Amin Kalantar, Sharma SRKC Yamijala, M Belén Oviedo, Walid Najjar, Bryan M Wong. Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations. Journal of Chemical Theory and Computation 16 (4), 2085-2098, (2020). Full text

  4. Arkajit Mandal,# Sharma SRKC Yamijala,# and Pengfei Huo. Quasi-Diabatic Representation for Nonadiabatic Dynamics Propagation. Journal of Chemical Theory and Computation 14 (4), 1828-1840, (2018). Full text