Matthew J. Lyle

matthew j. lyle

TCM Group

Cavendish Laboratory

JJ Thomson Avenue

Cambridge CB3 0HE

United Kingdom

I am a post-doctoral researcher in the Theory of Condensed Matter (TCM) physics research group of the Cavendish Laboratory at the University of Cambridge, and an Academic Supervisor of Peterhouse, Cambridge.




Software that I have used in my research include: Abinit, CASTEP, DMol3, GDIS, Materials Studio, Quantum-Espresso, and XCrySDen.

Supercomputing facilities include: the University of Cambridge High Performance Computing Service (HPCS), the National Computation Infrastructure (NCI), and the Australian Centre for Advanced Computing and Communications (ac3).

I have collaborations with some incredible thought leaders at University College London and in the Condensed Matter Theory (CMT) research group at the University of Sydney.

Sci SchoolTM is an initiative for Australian high school students that I am passionate about. We run exam revision programs designed to help students master their HSC.

My field of research applies theoretical methods to solve electronic structures for all manner of materials and molecules. Most algorithms we use are based on density functional theory (DFT) (Nobel Prize, 1988). To achieve precise atomic-level descriptions, first-principles simulations are carried out at the quantum mechanical level and require high performance computing facilities.

The ability to perform virtual (or in silico) experiments leads to significant cost savings and shorter development cycles in industry, and often reveals promising avenues for research across a wide range of scientific fields.

My current work incorporates ab initio random structure searching (AIRSS) algorithms to identify novel forms of metal oxides. Research projects have included alumina, a compound widely used in catalysis with annual production at over 75 Mtonne (US$64bn), and titanium dioxide, which is arguably the most investigated and widely applied semiconductor oxide. Other work involves modelling the chemical and physical processes on the surfaces of copper-doped zinc oxide catalysts, used in the production of methanol and hydrogen.