Constrained Variational Ehrenfest

A first principles approach to molecular dynamics is crucial to understanding photo-chemical reactions. These reactions take place involving multiple electronic states, in other words, they undergo non-adiabatic dynamics. The problem is analogous to the many body problem where significant entanglement between the motion of electrons and nuclei is present. In this project we will develop a computational scheme that efficiently takes both motions into account. The key to this efficiency will be using multiple electronic states and a finite number of nuclear wave-packets that can evolve on these states. One of the arising problem in such setups is conservation of energy, we will address this issue by imposing necessary constraints implemented via the Lagrangian multipliers method. The developed method will be implemented in two widely used computer programs, Quantics and NewtonX, and will be used to simulate photochemical processes in atomistic details, which should facilitate understanding biologically (e.g., vision) or technologically (e.g. singlet fission in organic photovoltaics) relevant processes.

Faculty Supervisor:

Artur Izmaylov

Student:

Partner:

Université Paris-Est Marne-la-Vallée

Discipline:

Physics

Sector:

Health and Related Sciences & Technology; Energy and Utilities; Environmental Science and Technology

University:

University of Toronto

Program: