Skip to main content
Peter Knowles

Professor Peter Knowles

Emeritus Professor of Theoretical Chemistry

School of Chemistry

Comment
Media commentator

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.

Publication

2024

2022

2021

2020

2019

2018

2017

2016

2015

2013

2012

2011

2010

2009

2004

2003

2001

Erthyglau

Research

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.

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).