Abigail Levison
I am a first-year PhD student in the Frost Group at Imperial College London. I work on semi-empirical methods in electronic structure theory, focusing on the Hückel and Pariser-Parr-Pople (PPP) methods. For these, I am studying machine learning methods that can be used to optimise the empirical parameters.
Session
We implement the Pariser-Parr-Pople (PPP) Hamiltonian in a Julia package, PPP.jl. This method allows the extremely fast calculation of optical properties of molecules, by using a minimal set of fitted parameters to approximate the one and two-electron integrals. We machine-learn the parameters of our model within our Julia package, and work towards extending the PPP formalism to include a many-body parameterisation based on the Atomic Cluster Expansion (ACEPotentials.jl).