If you want to contact me use [email protected]
I did a Mphys Physics at the uni of york! i miss long boi
Quantum computational modelling is a cheaper and more efficient alternative to determining material properties experimentally. The Schrodinger equation is not computationally viable for large systems, one solution to this is density-based reformulations such as Ensemble Density Functional Theory (EDFT) and Time Dependant Density Functional Theory (TDDFT). Both of these struggle to model double excitations (where two electrons have left their ground states) accurately. Current development is focused on solving this problem. This dissertation investigates the feasibility of using the adiabatic movement method in order to construct double excitations by applying it to a numerically exact 2-electron, 1-dimensional system. It was found that the adiabatic movement method is unreliable for generating double excitations due to the excitation character being able to transfer between states. The implications of this for the development of EDFT and TDDFT are unknown; more research is needed to establish this.
As part of the project I developed a program for using Idea to construct two electron wavefunctions of different excitations. This can be found here
There are some videos that i made while working on this project, i cba to find the link so ill maybe add it later whatver