Developing Computational Tools to Understand 2D Electronic Spectroscopy
Project ID: 2228cd1356 (You will need this ID for your application)
Under Offer
Research Theme: Physical Sciences
UCL Lead department: Chemistry
Lead Supervisor: Graham Worth
Project Summary:
Importance of Research Laser spectroscopy obtains a detailed picture of the dynamics of photo-excited molecules, key for understanding materials used in light-driven technologies, photo-activated biological processes such as photosynthesis, and the fundamental interactions between electrons and nuclei. 2D electronic spectroscopy is the present state-of-the-art, overcoming many of the limitations of conventional pump-probe methods and offering a wealth of new information. This has the potential to transform our ability to understand excited-states molecular dynamics. The technique, however, is still very new and it is under discussion as to what exactly the signal contains. Computer simulations are thus needed to provide essential support in unravelling the signal, and the techniques required have not yet been developed to a practical level.
Who Will We be Working With Graham Worth will be the primary supervisor with Rebecca Ingle as second supervisor. The work will be part of a new Programme Grant (PG) “COSMOS” which will develop new software for simulating fundamental reactivity and its measurement, and involves groups in Bristol, Leeds, Oxford, Warwick and Newcastle. The student would be part of the PG cohort. What We Will be Doing The student will develop methods to simulate the 2D spectral signal. This work will be based on the code and methods already developed in the Worth group for pump-probe spectroscopy signals, and will be applied to experiments performed in the Ingle group. Questions to be answered include (1) to what extent is dynamical information contained in the off-diagonal peaks? (2) How can the excited state excitations be treated? (3) Can we build simple model Hamiltonians that will allow detailed understanding?
Who Are We Looking For? The student will need to have an interest in fundamental molecular reactivity and applying quantum chemistry to excited-states. Good theoretical knowledge and basic programming skills are an advantage.