AI3SD Intern Project: Towards including chemical insights into large-scale quantum chemistry calculations

Published date: 25 September 2021

Additional Information: My name is András and I am a second year Chemistry student. I am from Budapest and working in research has been my dream since I started learning Chemistry. Although Physics was never my cup of tea, quantum mechanics fascinated me at University. A field that provides a profound understanding of the world we live in, but never fails to raise more and more questions is very exciting. When I travelled home last March, Hamiltonian operators, Slater determinants and eigen-things were my company for the 14 days of quarantine. They stayed with me ever since, and it became clear that quantum chemistry is the area I intend to go into in the future. This summer I will be joining the Skylaris Research Group for a summer internship. My project aims to improve the speed and precision of Density Functional Theory calculations in ONETEP, a program where computational cost scales linearly with the number of atoms. I am looking forward to further developing my coding skills in Python, learning about modern electronic structure theory and gaining insight into large-scale quantum chemistry calculations. Chris-Kriton Skylaris is Professor of Computational Chemistry at the University of Southampton. 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 and Director of Programmes. 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.

Local EPrints ID: 452370

URI: http://eprints.soton.ac.uk/id/eprint/452370

DOI: doi:10.5258/SOTON/AI3SD0140

PURE UUID: 3b9aad43-f092-45a9-896d-590019f6b520

ORCID for Chris-Kriton Skylaris: orcid.org/0000-0003-0258-3433

ORCID for Samantha Kanza: orcid.org/0000-0002-4831-9489

ORCID for Jeremy G. Frey: orcid.org/0000-0003-0842-4302

Date deposited: 08 Dec 2021 18:49

Last modified: 17 Mar 2024 03:51