I am a PhD student working with Rex Godby on fundamental quantum theory.
Our group is part of the larger Condensed Matter Physics Institute
(CMPI) within the Department of Physics at the University of York.
Our group's research is primarily focused on time-dependent systems of interacting electrons, specifically within
quantum transport. Our goal is to develop a theory able to accurately predict electron currents through single molecules.
Our approach, which is built on time-dependent density functional theory (TDDFT), is
concerned with the construction of improved density functionals.

As integrated circuits become evermore miniaturised, their components must be built from perpetually smaller structures. Ultimately this will lead to devices constructed from single molecules or atoms, and eventually circuits built from these nanostructures. As this trend continues the need for a fully quantum mechanical description of the flow of electrons through molecular junctions becomes critical. However, experimental observations have shown that the commonly used approximations within TDDFT break down in certain circumstances, namely transport through molecular junctions. Our work offers more accurate approximations within TDDFT, so that the application of TDDFT can spread to systems of this type.

To date, we have developed a method of identifying features in the exact time-dependent Kohn-Sham (KS) potential, which are missing from commonly used approximations, for finite one-dimensional systems of a few electrons (i.e. where the exact electron density can be calculated from many-body quantum mechanics). Our code, named iDEA, can model simple systems that demonstrate general phenomena that occur in extended systems. Thus, when developing improved functionals, based on our observations of these small exact models, our focus is on applying these functionals to large, realisitic systems. Rex Godby. My main research aim is to improve, and develop new approximations in time dependent density functional theory using the framework of many-body pertubation theory, and apply these to correlation, entaglement and decoherance in quantum systems.

Information for group members only can be found on the group webpage, and information on how to use the iDEA code via the iDEA webpage.

As integrated circuits become evermore miniaturised, their components must be built from perpetually smaller structures. Ultimately this will lead to devices constructed from single molecules or atoms, and eventually circuits built from these nanostructures. As this trend continues the need for a fully quantum mechanical description of the flow of electrons through molecular junctions becomes critical. However, experimental observations have shown that the commonly used approximations within TDDFT break down in certain circumstances, namely transport through molecular junctions. Our work offers more accurate approximations within TDDFT, so that the application of TDDFT can spread to systems of this type.

To date, we have developed a method of identifying features in the exact time-dependent Kohn-Sham (KS) potential, which are missing from commonly used approximations, for finite one-dimensional systems of a few electrons (i.e. where the exact electron density can be calculated from many-body quantum mechanics). Our code, named iDEA, can model simple systems that demonstrate general phenomena that occur in extended systems. Thus, when developing improved functionals, based on our observations of these small exact models, our focus is on applying these functionals to large, realisitic systems. Rex Godby. My main research aim is to improve, and develop new approximations in time dependent density functional theory using the framework of many-body pertubation theory, and apply these to correlation, entaglement and decoherance in quantum systems.

Information for group members only can be found on the group webpage, and information on how to use the iDEA code via the iDEA webpage.