The University of Southampton
Skylaris Research Group

Chris-Kriton Skylaris

Chris obtained a First Class honours degree in Chemistry at the University of Athens in Greece in 1996. He was awarded his PhD in Quantum Chemistry at the University of Cambridge under the supervision of Professor Nicholas C. Handy FRS in 1999.

His thesis work involved the development of electronic structure methods for heavy element compounds and was funded by a CASE studentship supported by British Nuclear Fuels plc. Following an EU ICARUS Fellowship at the CINECA supercomputing centre in Bologna in Italy developing code for parallel computers, he carried out from 1999 till 2004 postdoctoral research with Professor Mike Payne in the Theory of Condensed Matter Group of the Cavendish Laboratory at the University of Cambridge.

During this period he developed theory for large-scale first principles quantum mechanical simulations for materials and was the main architect of the ONETEP program for parallel computers on which this theory was implemented. The first version of ONETEP was immediately adopted by Accelrys Inc. as the flagship product in their Nanotechnology Consortium.

In October 2004 he was awarded a Royal Society University Research Fellowship at the Physical and Theoretical Chemistry Laboratory of the University of Oxford. In June 2006 he was appointed to a Lectureship in Chemistry at the University of Southampton.


Chris is a member of the Theoretical Chemistry group of the Royal Society of Chemistry, the CCP9 working group of the Institute of Physics, the UK Computational Chemistry Working party and the management committee of the UK Car-Parrinello Consortium.

He is a founding and active author of the ONETEP program, which is commercially available through Accelrys Inc. He was the principal organiser of the workshop on "Linear-scaling ab initio calculations: applications and future directions" which was held at CECAM (Centre Europeen de Calcul Atomique et Moleculaire) in Lyon, France, between 3 and 6 September 2007.

PhD thesis "The Computational Modelling of Heavy Atom Chemistry" (pdf)




A linear-scaling code for quantum-mechanical calculations based on density-functional theory

Find out more

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.