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Professor Peter Knowles

Professor Peter Knowles

Professor of Theoretical Chemistry

School of Chemistry

Email
knowlespj@cardiff.ac.uk
Telephone
+44 (0)29 2087 9182
Fax:
+44 (0)29 2087 4030
Campuses
0.01, 55 Park Place, Cathays, Cardiff, CF10 3AT
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Overview

My research is focused on new methods, approximations and algorithms in computational molecular electronic structure theory.

For more information, click on the 'Research' tab above.

Biography

PhD, University of Cambridge (1984, N. C. Handy, Multiconfiguration self-consistent field theory). Research Fellow, St. Catharine's College Cambridge (1983-9). Postdoctoral Research Fellow, University of Western Ontario (1985-6). SERC Advanced Research Fellow, University of Cambridge (1987-9). Lecturer in Chemistry, University of Sussex (1989-95). Professor of Theoretical Chemistry, University of Birmingham (1995-2004). Appointed as Professor of Theoretical Chemistry, Cardiff in 2004. RSC Harrison Memorial Prize (1988); RSC Marlow Medal (1994); RSC Industrially-sponsored Award in Computational Chemistry (2003); Fellow, Learned Society of Wales (2011); Member, International Academy of Quantum Molecular Sciences (2018).

Publications

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Teaching

CH2116 Mathematical Methods for Chemistry

CH3101 Foundations of Physical Chemistry

CH3105 Techniques and Methods in Chemistry

CH3205 Thermodynamics and Kinetics

CH3406 Molecular Modelling

CHT232 Key skills for Postgraduate Chemists

CHT313 Molecular Modelling

Details of modules can be found in course finder.

My research is focused on new methods, approximations and algorithms in computational molecular electronic structure theory, and our work includes contributions to

  • Full configuration interaction methods and their application in benchmarks, including studies of perturbation theory
  • Multiconfigurational self-consistent field and multireference configuration interaction methods
  • Perturbative and coupled-cluster methods for open-shell and strongly-correlated systems
  • Density-fitting methods
  • Quasi-diabatic states
  • Damped long-range intermolecular interactions

Some of these methods are in widespread use through dissemination as part of the Molpro software package.

Current research themes include non-adiabatic effects in photochemistry, and the construction of conceptual models for chemical reactions.