Professor Mark van Schilfgaarde
Telephone: +44 020 7848 7246
Research Group: Theory & Simulation of Condensed Matter
Professor van Schilfgaarde is the head of the Theory & Simulation of Condensed Matter Group at King’s College London. He completed his PhD at Stanford University in 1987. He is a fellow of the American Physical Society and sits on the executive boards of the Simons Foundation project on the many-electron problem and the Thomas Young Centre. Prior to joining King’s College in 2011 he was a professor at Arizona State University in the USA.
Professor Mark van Schilfgaarde at the Thomas Young Centre
Professor van Schilfgaarde's research interests are centred around the theory of electronic structure which is the key to understanding properties of materials at their most fundamental level, most notably the Quasiparticle Self-Consistent GW approximation.
Materials he has studied span a wide range: in recent years they include chalcopyrite semiconductors for solar cell applications; members of the new class of Fe-based superconductors; graphene. Other research areas concerns the ab initio treatment of magnetism, most recently exchange interactions and transport in dilute magnetic semiconductors, and Green's function techniques for quantum transport in nanostructures such as Fe/MgO/Fe tunnel junctions, and spin transport phenomena. He is coauthor in over 170 publications.
Applications are invited for research in the Theory & Simulation of Condensed Matter group.
To apply for the Physics MPhil/PhD please fill in an application form Further details and guidelines can be found here.
All relevant information regarding eligibility, including academic and English language requirements, is available from the online prospectus.
For further details contact Professor Mark van Schilfgaarde and/or the Postgraduate Tutor Dr Cedric Weber.
Project 1. Marrying the GW Approximation with Dynamical Mean Field Theory
In this project, a student would work on combining two of the most advanced electronic structure theories known today: the GW approximation and Dynamical Mean Field theory (DMFT). Our ability to explain a wide range of materials phenomena in a fundamental manner depends on how well we can solve the many-body Schrodinger equation. Doing this nonempirically is the main subject of electronic structure. The GW approximation is based in many-body perturbation theory; DMFT is a non-perturbative approximation that traditionally has been carried out in model or semi-empirical framework, which carries with it fundamental and unavoidable ambiguities. The marriage of these two complementary techniques can combine the advantages of each. It would amount to a significant advance in this field and make it possible to study with unprecedented reliability a wide range of materials phenomena.
Project 2. Ab initio Modeling of Thin Film Solar Cells
In this project, a student would use advanced electronic structure techniques to investigate the materials properties of solar cells, such as the second-generation thin film cell CuInSe2. The main sources of loss in most of the newer solar cells, in particular the role of native and impurity point defects and extended defects on carrier production and recombination is not well understood at present. The focus of this project would be to gain insight into the physical nature of the relevant processes. By carrying out systematic studies of defects in, e.g. CuInSe2, such as Cu vacancies, and in antites, and complexes of them, to see how band edges shift, and feed this information into transport simulators to develop the ability to simulate properties of solar cells from first principles electronic structure theory.
Project 3. Total Energy from Many-body Perturbation Theory In this project, a student would work on recent advances in calculating total energy. Being able to accurately predict the total energy of the ground state of any material, is a topic of enormous importance for the materials community. Thebest of modern quantum-chemical methods make it possible to approximately realize this objective in small molecules. However for solids and extended systems there is no parallel yet. However, in recent years, functionals of the total energy based on the many-body Green’s function are beginning to be considered. The simplest of these is the GW approximation. Early results are very promising: while this new approach seems to significantly improve on the best of standard methods in the literature, it is difficult to know at this stage, because the computational challenges are very demanding. This is an area ripe for exploration because so many materials properties depend on our ability to predict its internal energy accurately.