![Peter Knowles](https://profiles-cardiff.imgix.net/attachments/1497?w=200&h=200&auto=format&crop=faces&fit=crop&q=90")
Professor Peter Knowles
Professor of Theoretical Chemistry
- KnowlesPJ@cardiff.ac.uk
- +44 29208 79182
- 55 Park Place, Room 0.01, Cathays, Cardiff, CF10 3AT
- 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
2022
- Hesselmann, A., Werner, H. and Knowles, P. J. 2022. Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes. The Journal of Chemical Physics 157(23), article number: 234106. (10.1063/5.0119622)
- Vidal, M. L., Manby, F. R. and Knowles, P. J. 2022. Polaritonic effects in the vibronic spectrum of molecules in an optical cavity. The Journal of Chemical Physics 156(20), article number: 204119. (10.1063/5.0089412)
- Knowles, P. J. 2022. The determination of point groups from imprecise molecular geometries. Journal of Mathematical Chemistry 60, pp. 161-171. (10.1007/s10910-021-01302-x)
- Knowles, P. J. 2022. Perturbation-adapted perturbation theory. The Journal of Chemical Physics 156, article number: 11101. (10.1063/5.0079853)
2021
- Wang, Y., Knowles, P. J. and Wang, J. 2021. Information entropy as a measure of the correlation energy associated with the cumulant. Physical Review A 103(6), article number: 62808. (10.1103/PhysRevA.103.062808)
- Wang, Y., Wang, F., Sheng, X., Yu, Y., Knowles, P. J. and Wang, J. 2021. Collins conjecture and information entropy in dissociating diatomic molecules. Physical Review A 103(4), article number: 42816. (10.1103/PhysRevA.103.042816)
2020
- Dresselhaus, T., Bungey, C. B. A., Knowles, P. J. and Manby, F. R. 2020. Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics 153(21), article number: 214114. (10.1063/5.0032900)
- Sibaev, M., Polyak, I., Manby, F. R. and Knowles, P. J. 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. The Journal of Chemical Physics 153(12), article number: 124102. (10.1063/5.0018930)
- Mordovina, U., Bungey, C., Appel, H., Knowles, P. J., Rubio, A. and Manby, F. R. 2020. Polaritonic coupled-cluster theory. Physical Review Research 2(2), article number: 23262. (10.1103/PhysRevResearch.2.023262)
- Aïssaoui, L., Knowles, P. J. and Bouledroua, M. 2020. The role of spin-orbit effects in the mobility of N+ ions moving in a helium gas at low temperature. European Physical Journal D 74, article number: 155. (10.1140/epjd/e2020-10138-0)
- Werner, H. et al. 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152(14), article number: 144107. (10.1063/5.0005081)
- Kreplin, D. A., Knowles, P. J. and Werner, H. 2020. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics 152(7), article number: 74102. (10.1063/1.5142241)
2019
- Cooper, B. et al. 2019. Quantemol Electron Collisions (QEC): An enhanced expert system for performing electron molecule collision calculations using the R-matrix method. Atoms 7(4), article number: 97. (10.3390/atoms7040097)
- Polyak, I., Hutton, L., Crespo-Otero, R., Barbatti, M. and Knowles, P. J. 2019. Ultrafast photoinduced dynamics of 1,3-Cyclohexadiene using XMS-CASPT2 surface hopping. Journal of Chemical Theory and Computation 15(7), pp. 3929-3940. (10.1021/acs.jctc.9b00396)
- Kreplin, D. A., Knowles, P. J. and Werner, H. 2019. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. Journal of Chemical Physics 150(19), article number: 194106. (10.1063/1.5094644)
- Gritsenko, O. V., Wang, J. and Knowles, P. J. 2019. Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory. Physical Review A 99(4), pp. -., article number: 42516. (10.1103/PhysRevA.99.042516)
- Polyak, I., Richings, G. W., Habershon, S. and Knowles, P. J. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150(4), pp. -., article number: 41101. (10.1063/1.5086358)
- Watson, N. A. I., Black, J. A., Stonelake, T. M., Knowles, P. J. and Beames, J. M. 2019. An extended computational study of Criegee intermediate - alcohol reactions. Journal of Physical Chemistry A 123(1), pp. 218-229. (10.1021/acs.jpca.8b09349)
2018
- Bacic, Z. et al. 2018. Precise characterisation of isolated molecules: general discussion. Faraday Discussions 212, pp. 137-155. (10.1039/C8FD90050G)
- Black, J. A. and Knowles, P. J. 2018. Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory. Molecular Physics 116(11), pp. 1421-1427. (10.1080/00268976.2017.1400698)
- Black, J. A. and Knowles, P. J. 2018. Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations. Journal of Chemical Physics 148(19), pp. -., article number: 194102. (10.1063/1.5006037)
- Wang, J. and Knowles, P. J. 2018. Reply to comment on 'Nonuniqueness of algebraic first-order density-matrix functionals'. Physical Review A 97(2), pp. -., article number: 26502. (10.1103/PhysRevA.97.026502)
2017
- Cooper, B., Girdlestone, S., Burovskiy, P., Gaydadjiev, G., Averbukh, V., Knowles, P. J. and Luk, W. 2017. Quantum chemistry in dataflow: Density-fitting MP2. Journal of Chemical Theory and Computation 13(11), pp. 5265-5272. (10.1021/acs.jctc.7b00649)
- Hirata, S., Doran, A. E., Knowles, P. J. and Ortiz, J. V. 2017. One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms. Journal of Chemical Physics 147(4), article number: 44108. (10.1063/1.4994837)
2016
- Beyer, A. N., Richardson, J. O., Knowles, P. J., Rommel, J. and Althorpe, S. C. 2016. Quantum tunneling rates of gas-phase reactions from on-the-fly instanton calculations. Journal of Physical Chemistry Letters 7(21), pp. 4374-4379. (10.1021/acs.jpclett.6b02115)
2015
- Thomas, R. E., Opalka, D., Overy, C., Knowles, P. J., Alavi, A. and Booth, G. H. 2015. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. Journal of Chemical Physics 143(5), article number: 54108. (10.1063/1.4927594)
- Wang, J. and Knowles, P. J. 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92(1), article number: 12520. (10.1103/PhysRevA.92.012520)
- Krylov, A. I. 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)
- Knowles, P. J. 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113(13-14), pp. 1655-1660. (10.1080/00268976.2014.1003621)
- 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)
2013
- 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: 74104. (10.1063/1.4791636)
2012
- 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: 54301. (10.1063/1.4738758)
- Robinson, J. B. and Knowles, P. J. 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136(5), article number: 54114. (10.1063/1.3680560)
- Werner, H., Knowles, P. J., Knizia, G., Manby, F. R. and Schütz, M. 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2(2), pp. 242-253. (10.1002/wcms.82)
- Robinson, J. B. and Knowles, P. J. 2012. Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: quasi-variational coupled cluster theory with perturbative treatment of triple excitations. Physical Chemistry Chemical Physics 14(19), pp. 6729-6732. (10.1039/c2cp40698e)
- Robinson, J. B. and Knowles, P. J. 2012. Benchmark quasi-variational coupled cluster calculations of multiple bond breaking. Journal of Chemical Theory and Computation 8(8), pp. 2653-2660. (10.1021/ct300416b)
2011
- Robinson, J. B. and Knowles, P. J. 2011. Approximate variational coupled cluster theory. Journal of Chemical Physics 135(4), article number: 44113. (10.1063/1.3615060)
- Wang, M., May, A. J. and Knowles, P. J. 2011. Improved version of parallel programming interface for distributed data with multiple helper servers. Computer Physics Communications 182(7), pp. 1502-1506. (10.1016/j.cpc.2011.03.020)
2010
- Knowles, P. J. and Cooper, B. 2010. A linked electron pair functional. The Journal of Chemical Physics 133(22), article number: 224106. (10.1063/1.3507876)
- Cooper, B. and Knowles, P. J. 2010. Benchmark studies of variational, unitary and extended coupled cluster methods. The Journal of Chemical Physics 133(23), article number: 234102. (10.1063/1.3520564)
2009
- Knowles, P. J. and Cooper, B. 2009. Pair correlation functionals as approximations to variational coupled cluster. Abstracts of Papers of the American Chemical Society 238
- Wang, M., May, A. J. and Knowles, P. J. 2009. Parallel programming interface for distributed data. Computer Physics Communications 180(12), pp. 2673-2679. (10.1016/j.cpc.2009.05.002)
- Izsák, R., Szőri, M., Knowles, P. J. and Viskolcz, B. 2009. High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene. Journal of Chemical Theory and Computation 5(9), pp. 2313-2321. (10.1021/ct900133v)
2004
- Celani, P., Stoll, H., Werner, H. and Knowles, P. 2004. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer. Molecular Physics 102(21-22), pp. 2369-2379. (10.1080/00268970412331317788)
- Polly, R., Werner, H., Manby, F. R. and Knowles, P. J. 2004. Fast Hartree-Fock theory using local density fitting approximations. Molecular Physics 102(21-22), pp. 2311-2321. (10.1080/0026897042000274801)
- Diehr, M., Rosmus, P., Carter, S. and Knowles, P. J. 2004. Theoretical rovibrational line intensities in the electronic ground state of ozone. Molecular Physics 102(21-22), pp. 2181-2189. (10.1080/00268970410001722993)
2003
- Werner, H., Manby, F. R. and Knowles, P. J. 2003. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations. The Journal of Chemical Physics 118(18), pp. 8149-8160. (10.1063/1.1564816)
- Polyansky, O. L. et al. 2003. High-Accuracy ab Initio Rotation-Vibration Transitions for Water. Science 299(5606), pp. 539-542. (10.1126/science.1079558)
2001
- Manby, F. R., Knowles, P. J. and Lloyd, A. W. 2001. The Poisson equation in density fitting for the Kohn-Sham Coulomb problem. Journal of chemical physics 115(20), pp. 9144-9148. (10.1063/1.1414370)
- Manby, F. R. and Knowles, P. J. 2001. Poisson equation in the Kohn-Sham Coulomb problem. Physical Review Letters 87(16), article number: 163001. (10.1103/PhysRevLett.87.163001)
Articles
- Hesselmann, A., Werner, H. and Knowles, P. J. 2022. Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes. The Journal of Chemical Physics 157(23), article number: 234106. (10.1063/5.0119622)
- Vidal, M. L., Manby, F. R. and Knowles, P. J. 2022. Polaritonic effects in the vibronic spectrum of molecules in an optical cavity. The Journal of Chemical Physics 156(20), article number: 204119. (10.1063/5.0089412)
- Knowles, P. J. 2022. The determination of point groups from imprecise molecular geometries. Journal of Mathematical Chemistry 60, pp. 161-171. (10.1007/s10910-021-01302-x)
- Knowles, P. J. 2022. Perturbation-adapted perturbation theory. The Journal of Chemical Physics 156, article number: 11101. (10.1063/5.0079853)
- Wang, Y., Knowles, P. J. and Wang, J. 2021. Information entropy as a measure of the correlation energy associated with the cumulant. Physical Review A 103(6), article number: 62808. (10.1103/PhysRevA.103.062808)
- Wang, Y., Wang, F., Sheng, X., Yu, Y., Knowles, P. J. and Wang, J. 2021. Collins conjecture and information entropy in dissociating diatomic molecules. Physical Review A 103(4), article number: 42816. (10.1103/PhysRevA.103.042816)
- Dresselhaus, T., Bungey, C. B. A., Knowles, P. J. and Manby, F. R. 2020. Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics 153(21), article number: 214114. (10.1063/5.0032900)
- Sibaev, M., Polyak, I., Manby, F. R. and Knowles, P. J. 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. The Journal of Chemical Physics 153(12), article number: 124102. (10.1063/5.0018930)
- Mordovina, U., Bungey, C., Appel, H., Knowles, P. J., Rubio, A. and Manby, F. R. 2020. Polaritonic coupled-cluster theory. Physical Review Research 2(2), article number: 23262. (10.1103/PhysRevResearch.2.023262)
- Aïssaoui, L., Knowles, P. J. and Bouledroua, M. 2020. The role of spin-orbit effects in the mobility of N+ ions moving in a helium gas at low temperature. European Physical Journal D 74, article number: 155. (10.1140/epjd/e2020-10138-0)
- Werner, H. et al. 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152(14), article number: 144107. (10.1063/5.0005081)
- Kreplin, D. A., Knowles, P. J. and Werner, H. 2020. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics 152(7), article number: 74102. (10.1063/1.5142241)
- Cooper, B. et al. 2019. Quantemol Electron Collisions (QEC): An enhanced expert system for performing electron molecule collision calculations using the R-matrix method. Atoms 7(4), article number: 97. (10.3390/atoms7040097)
- Polyak, I., Hutton, L., Crespo-Otero, R., Barbatti, M. and Knowles, P. J. 2019. Ultrafast photoinduced dynamics of 1,3-Cyclohexadiene using XMS-CASPT2 surface hopping. Journal of Chemical Theory and Computation 15(7), pp. 3929-3940. (10.1021/acs.jctc.9b00396)
- Kreplin, D. A., Knowles, P. J. and Werner, H. 2019. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. Journal of Chemical Physics 150(19), article number: 194106. (10.1063/1.5094644)
- Gritsenko, O. V., Wang, J. and Knowles, P. J. 2019. Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory. Physical Review A 99(4), pp. -., article number: 42516. (10.1103/PhysRevA.99.042516)
- Polyak, I., Richings, G. W., Habershon, S. and Knowles, P. J. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150(4), pp. -., article number: 41101. (10.1063/1.5086358)
- Watson, N. A. I., Black, J. A., Stonelake, T. M., Knowles, P. J. and Beames, J. M. 2019. An extended computational study of Criegee intermediate - alcohol reactions. Journal of Physical Chemistry A 123(1), pp. 218-229. (10.1021/acs.jpca.8b09349)
- Bacic, Z. et al. 2018. Precise characterisation of isolated molecules: general discussion. Faraday Discussions 212, pp. 137-155. (10.1039/C8FD90050G)
- Black, J. A. and Knowles, P. J. 2018. Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory. Molecular Physics 116(11), pp. 1421-1427. (10.1080/00268976.2017.1400698)
- Black, J. A. and Knowles, P. J. 2018. Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations. Journal of Chemical Physics 148(19), pp. -., article number: 194102. (10.1063/1.5006037)
- Wang, J. and Knowles, P. J. 2018. Reply to comment on 'Nonuniqueness of algebraic first-order density-matrix functionals'. Physical Review A 97(2), pp. -., article number: 26502. (10.1103/PhysRevA.97.026502)
- Cooper, B., Girdlestone, S., Burovskiy, P., Gaydadjiev, G., Averbukh, V., Knowles, P. J. and Luk, W. 2017. Quantum chemistry in dataflow: Density-fitting MP2. Journal of Chemical Theory and Computation 13(11), pp. 5265-5272. (10.1021/acs.jctc.7b00649)
- Hirata, S., Doran, A. E., Knowles, P. J. and Ortiz, J. V. 2017. One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms. Journal of Chemical Physics 147(4), article number: 44108. (10.1063/1.4994837)
- Beyer, A. N., Richardson, J. O., Knowles, P. J., Rommel, J. and Althorpe, S. C. 2016. Quantum tunneling rates of gas-phase reactions from on-the-fly instanton calculations. Journal of Physical Chemistry Letters 7(21), pp. 4374-4379. (10.1021/acs.jpclett.6b02115)
- Thomas, R. E., Opalka, D., Overy, C., Knowles, P. J., Alavi, A. and Booth, G. H. 2015. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. Journal of Chemical Physics 143(5), article number: 54108. (10.1063/1.4927594)
- Wang, J. and Knowles, P. J. 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92(1), article number: 12520. (10.1103/PhysRevA.92.012520)
- Krylov, A. I. 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)
- Knowles, P. J. 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113(13-14), pp. 1655-1660. (10.1080/00268976.2014.1003621)
- 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: 74104. (10.1063/1.4791636)
- 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: 54301. (10.1063/1.4738758)
- Robinson, J. B. and Knowles, P. J. 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136(5), article number: 54114. (10.1063/1.3680560)
- Werner, H., Knowles, P. J., Knizia, G., Manby, F. R. and Schütz, M. 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2(2), pp. 242-253. (10.1002/wcms.82)
- Robinson, J. B. and Knowles, P. J. 2012. Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: quasi-variational coupled cluster theory with perturbative treatment of triple excitations. Physical Chemistry Chemical Physics 14(19), pp. 6729-6732. (10.1039/c2cp40698e)
- Robinson, J. B. and Knowles, P. J. 2012. Benchmark quasi-variational coupled cluster calculations of multiple bond breaking. Journal of Chemical Theory and Computation 8(8), pp. 2653-2660. (10.1021/ct300416b)
- Robinson, J. B. and Knowles, P. J. 2011. Approximate variational coupled cluster theory. Journal of Chemical Physics 135(4), article number: 44113. (10.1063/1.3615060)
- Wang, M., May, A. J. and Knowles, P. J. 2011. Improved version of parallel programming interface for distributed data with multiple helper servers. Computer Physics Communications 182(7), pp. 1502-1506. (10.1016/j.cpc.2011.03.020)
- Knowles, P. J. and Cooper, B. 2010. A linked electron pair functional. The Journal of Chemical Physics 133(22), article number: 224106. (10.1063/1.3507876)
- Cooper, B. and Knowles, P. J. 2010. Benchmark studies of variational, unitary and extended coupled cluster methods. The Journal of Chemical Physics 133(23), article number: 234102. (10.1063/1.3520564)
- Knowles, P. J. and Cooper, B. 2009. Pair correlation functionals as approximations to variational coupled cluster. Abstracts of Papers of the American Chemical Society 238
- Wang, M., May, A. J. and Knowles, P. J. 2009. Parallel programming interface for distributed data. Computer Physics Communications 180(12), pp. 2673-2679. (10.1016/j.cpc.2009.05.002)
- Izsák, R., Szőri, M., Knowles, P. J. and Viskolcz, B. 2009. High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene. Journal of Chemical Theory and Computation 5(9), pp. 2313-2321. (10.1021/ct900133v)
- Celani, P., Stoll, H., Werner, H. and Knowles, P. 2004. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer. Molecular Physics 102(21-22), pp. 2369-2379. (10.1080/00268970412331317788)
- Polly, R., Werner, H., Manby, F. R. and Knowles, P. J. 2004. Fast Hartree-Fock theory using local density fitting approximations. Molecular Physics 102(21-22), pp. 2311-2321. (10.1080/0026897042000274801)
- Diehr, M., Rosmus, P., Carter, S. and Knowles, P. J. 2004. Theoretical rovibrational line intensities in the electronic ground state of ozone. Molecular Physics 102(21-22), pp. 2181-2189. (10.1080/00268970410001722993)
- Werner, H., Manby, F. R. and Knowles, P. J. 2003. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations. The Journal of Chemical Physics 118(18), pp. 8149-8160. (10.1063/1.1564816)
- Polyansky, O. L. et al. 2003. High-Accuracy ab Initio Rotation-Vibration Transitions for Water. Science 299(5606), pp. 539-542. (10.1126/science.1079558)
- Manby, F. R., Knowles, P. J. and Lloyd, A. W. 2001. The Poisson equation in density fitting for the Kohn-Sham Coulomb problem. Journal of chemical physics 115(20), pp. 9144-9148. (10.1063/1.1414370)
- Manby, F. R. and Knowles, P. J. 2001. Poisson equation in the Kohn-Sham Coulomb problem. Physical Review Letters 87(16), article number: 163001. (10.1103/PhysRevLett.87.163001)
- 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: 74104. (10.1063/1.4791636)
- Robinson, J. B. and Knowles, P. J. 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136(5), article number: 54114. (10.1063/1.3680560)
- Werner, H., Knowles, P. J., Knizia, G., Manby, F. R. and Schütz, M. 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2(2), pp. 242-253. (10.1002/wcms.82)
- Robinson, J. B. and Knowles, P. J. 2012. Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: quasi-variational coupled cluster theory with perturbative treatment of triple excitations. Physical Chemistry Chemical Physics 14(19), pp. 6729-6732. (10.1039/c2cp40698e)
- Robinson, J. B. and Knowles, P. J. 2012. Benchmark quasi-variational coupled cluster calculations of multiple bond breaking. Journal of Chemical Theory and Computation 8(8), pp. 2653-2660. (10.1021/ct300416b)
- Cooper, B. and Knowles, P. J. 2010. Benchmark studies of variational, unitary and extended coupled cluster methods. The Journal of Chemical Physics 133(23), article number: 234102. (10.1063/1.3520564)
- Izsák, R., Szőri, M., Knowles, P. J. and Viskolcz, B. 2009. High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene. Journal of Chemical Theory and Computation 5(9), pp. 2313-2321. (10.1021/ct900133v)
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.
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
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).
