Knowles, Peter - Cardiff University

个人简介

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).

研究领域

The development of new approximations and computational methods for improving the accuracy and reliability of first-principles molecular electronic structure. The implementation of ab initio methods for large molecules, including linear-scaling methodology, and hybrid embedding methods. High-performance computing, including parallel computing, and the development of interoperating chemistry components for the Grid.

近期论文

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Beyer, A.et al. 2016. Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations. The Journal of Physical Chemistry Letters 7(21), pp. 4374-4379. (10.1021/acs.jpclett.6b02115) pdf Wang, J. and Knowles, P. J. 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92(1), article number: 012520. (10.1103/PhysRevA.92.012520) pdf Krylov, A.et al. 2015. What Is the price of open-source software?. The Journal of Physical Chemistry Letters 6(14), pp. 2751-2754. (10.1021/acs.jpclett.5b01258) Thomas, R.et al. 2015. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. Journal of Chemical Physics 143(5), article number: 054108. (10.1063/1.4927594) pdf Knowles, P. J. 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113(13-14), pp. 1655-1660. (10.1080/00268976.2014.1003621) pdf Clary, D. C., Knowles, P. J. and Tozer, D. J. 2015. Nicholas Charles Handy. 17 June 1941 — 2 October 2012. Biographical Memoirs of Fellows of the Royal Society , article number: rsbm20150002. (10.1098/rsbm.2015.0002) Robinson, J. B. and Knowles, P. J. 2013. Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory. Journal of Chemical Physics 138(7), article number: 074104. (10.1063/1.4791636) pdf Knowles, P. J. and Robinson, J. B. 2012. Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems. The Journal of Chemical Physics 137(5), article number: 054301. (10.1063/1.4738758) pdf Robinson, J. B. and Knowles, P. J. 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136(5), article number: 054114. (10.1063/1.3680560) pdf