31 citations · 46 across the 4 of their papers we have counts for
8 papers
Reliable transition properties from excited-state mean-field calculations
Susannah Bourne Worster, Oliver Feighan, Frederick R. Manby
Delta-self-consistent field theory (delta-SCF) is a conceptually simple and computationally inexpensive method for finding excited states. Using the maximum overlap method to guide…
Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces
Zhuoran Qiao, Feizhi Ding, Matthew Welborn +5
We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-co…
Coupling electrons and vibrations in molecular quantum chemistry
Thomas Dresselhaus, Callum B. A. Bungey, Peter J. Knowles +1
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynami…
Polaritonic Coupled-Cluster Theory
Uliana Mordovina, Callum Bungey, Heiko Appel +3
We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of applic…
Structure and efficiency in bacterial photosynthetic light-harvesting
Susannah Bourne Worster, Clement Stross, Felix M. W. C. Vaughan +2
Photosynthetic organisms use networks of chromophores to absorb sunlight and deliver the energy to reaction centres, where charge separation triggers a cascade of chemical steps to…
Analytical Gradients for Projection-Based Wavefunction-in-DFT Embedding
Sebastian J. R. Lee, Feizhi Ding, Frederick R. Manby +1
Projection-based embedding provides a simple, robust, and accurate approach for describing a small part of a chemical system at the level of a correlated wavefunction method while…