![Peter Knowles](https://profiles-cardiff.imgix.net/attachments/6334?w=200&h=200&auto=format&crop=faces&fit=crop&q=90")
Professor Peter Knowles
Emeritus Professor of Theoretical Chemistry
- 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
- Elliott, M., Hughes, C. E., Knowles, P. J. and Ward, B. D. 2024. Alkyl groups in organic molecules are NOT inductively electron-releasing. Organic and Biomolecular Chemistry (10.1039/D4OB01572J)
- Heßelmann, A., Giner, E., Reinhardt, P., Knowles, P. J., Werner, H. and Toulouse, J. 2024. A density‐fitting implementation of the density‐based basis‐set correction method. Journal of Computational Chemistry 45(15), pp. 1247-1253. (10.1002/jcc.27325)
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)
- 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)
- Knowles, P. J. 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113(13-14), pp. 1655-1660. (10.1080/00268976.2014.1003621)
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)
- 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. 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)
- 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)
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
- 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)
- 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)
2004
- 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)
- 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)
- 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)
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. 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)
- 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)
Articles
- Elliott, M., Hughes, C. E., Knowles, P. J. and Ward, B. D. 2024. Alkyl groups in organic molecules are NOT inductively electron-releasing. Organic and Biomolecular Chemistry (10.1039/D4OB01572J)
- Heßelmann, A., Giner, E., Reinhardt, P., Knowles, P. J., Werner, H. and Toulouse, J. 2024. A density‐fitting implementation of the density‐based basis‐set correction method. Journal of Computational Chemistry 45(15), pp. 1247-1253. (10.1002/jcc.27325)
- 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)
- 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)
- Knowles, P. J. 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113(13-14), pp. 1655-1660. (10.1080/00268976.2014.1003621)
- 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)
- 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. 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)
- 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. 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
- 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)
- 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)
- 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)
- 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)
- 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)
- 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. 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)
- 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)
- 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)
- 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. 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)
- 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)
- 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.
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).
