Dr Hugh Burton
New College & Department of Chemistry,
University of Oxford
Weds 5 October, 2022
R3.41Link opens in a new window, Ramphal Building
The seminar will be followed by drinks/snacks and socialising in G-Block. All researchers - students or staff - are welcome to come along.
"Modernising electronic structure theory for challenging ground and excited states"
Accurately computing molecular electronic energy levels is essential for a quantitative prediction of chemical processes. However, contemporary theoretical techniques still struggle to accurately describe electronic ground states with multiple competing configurations, and challenging excited states featuring charge transfer or double excitations. I will present two research directions that tackle these challenges using traditional computational approaches and future quantum computing. Firstly, by considering the parametrised electronic energy landscape of approximate wave function models, I will show how higher-energy stationary points can be exploited to provide balanced descriptions of electronic excitations. Secondly, I will introduce a new family of quantum-compatible electronic wave functions that can describe arbitrarily accurate electronic states and can be efficiently implemented on near-term quantum devices. Finally, I will outline some of the opportunities and challenges for performing practical calculations of electronic processes.
Learn more about Dr Burton's workLink opens in a new window