matthew j. lyle
TCM Group
Cavendish Laboratory
JJ Thomson Avenue
Cambridge CB3 0HE
United Kingdom
I am a doctoral student in the Theory of Condensed Matter (TCM) research group of the Cavendish Laboratory at the University of Cambridge, and an Academic Supervisor of Peterhouse, Cambridge.
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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 individuals in the Condensed Matter Theory (CMT) research group of the School of Physics at the University of Sydney.
Sci SchoolTM is an initiative for high school students that I am passionate about, and aims to be the most affordable and accessible source of help outside the classroom.
My field of research applies theoretical methods to solve electronic structures for all manner of materials and molecules. Difficult number crunching is passed on to modelling algorithms, usually based on density functional theory (DFT). 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 low-density phases of alumina: a compound widely used in catalysis, with annual production at over 75 million tonnes (US$64 billion). 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.
