Research interests

• Development of large-scale electronic structure methods, based on Density Functional Theory within the ONETEP program (onetep.org)
• Development of atomistic and multiscale simulation methods for materials using quantum and classical methods, and machine-learned potentials
• Application of these simulation methods to discover advanced materials in technologically relevant problems such as batteries, hydrogen fuel cells and drud optimisation
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Current research

We are interested in the computational study of chemical processes, especially in problems involving nanomaterials or biological molecules. In these problems it is important to be able to provide an accurate description of the interactions between large numbers of atoms. To achieve this we develop theory and computer algorithms for large-scale quantum mechanical calculations as well as methods that couple the atomistic description to larger scales for a multiscale simulations. Many of our developments are incorporated into the ONETEP program which is also used by other researchers in academia and industry.

Chris-Kriton Skylaris studied Chemistry at the National and Kapodistrian University of Athens in Greece and received a first class MChem degree in 1996. He received a PhD in Quantum Chemistry from the University of Cambridge in 1999. Following an EU ICARUS Fellowship at the CINECA supercomputing centre in Bologna in Italy, he carried out postdoctoral research in the Theory of Condensed Matter group at the Cavendish Laboratory at the University of Cambridge, till 2004. He has held a Royal Society University Research Fellowship from 2004 till 2012, first at the University of Oxford and then at the University of Southampton. In 2006 he was appointed to a Lectureship in Chemistry at the University of Southampton. Chris is currently a Professor of Computational Chemistry.

Chris’s research focuses on the development of theory, algorithms and codes for quantum mechanical (QM) calculations from first principles on parallel computers. He is a founding and leading author of the ONETEP program for large-scale (linear-scaling) quantum chemistry simulations. While his developments are based on fundamental science, they are often motivated by the need to provide solutions to challenging chemistry problems such as new materials, catalysis and drug design. Many of these problems require simulations of many orders of magnitude in time- and length-scales so another focus of his research is to develop multiscale simulation approaches where the quantum simulations which cover the microscopic electronic and atomistic scale are coupled with simulation methods suitable for larger scales.

He is a committee member of the CCP9 group, and the UK Car-Parrinello Consortium. He regularly presents the work of his research group at invited and plenary talks at national and international conferences. He is the author of over 150 publications in international peer-reviewed journals. His research has been supported by RCUK (EPSRC, BBSRC, MRC), the Faraday Institution, the Royal Society, NSF, CNPq, as well as industry where he has collaborative projects with Boehringer Ingelheim, BIOVIA, AWE, Schaeffler, Johnson Matthey, Astex, AZ, and Merck.