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Yr Athro Peter Knowles
- Sylwebydd y cyfryngau
Timau a rolau for Peter Knowles
Athro Emeritws Cemeg Ddamcaniaethol
Trosolwyg
Mae fy ymchwil yn canolbwyntio ar ddulliau, amcangyfrifon ac algorithmau newydd mewn theori strwythur electronig moleciwlaidd cyfrifiadurol.
Am fwy o wybodaeth, cliciwch ar y tab 'Ymchwil' uchod.
Cyhoeddiad
2025
- Irimia, M. et al., 2025. Band structure from the reduced density-matrix functional theory: application to Si and diamond [Letter]. Journal of Chemical Theory and Computation 21 (22), pp.11358-11364. (10.1021/acs.jctc.5c01266)
- Elliott, M. C. et al. 2025. Is there a trend in inductive effect for different alkyl groups?. RSC Advances 15 (27), pp.21780-21784. (10.1039/d5ra03716f)
- Hansen, A. , Knowles, P. J. and Werner, H. 2025. Accurate calculation of noncovalent interactions using PNO-LCCSD(T)-F12 in Molpro. The Journal of Physical Chemistry A 129 (21), pp.4812-4833. (10.1021/acs.jpca.5c02316)
- Lemishko, K. et al., 2025. Machine learning-based estimator for electron impact ionization fragmentation patterns. Journal of Physics D: Applied Physics 58 (10) 105208. (10.1088/1361-6463/ada37e)
- Elliott, M. C. et al. 2025. Alkyl groups in organic molecules are NOT inductively electron-releasing. Organic and Biomolecular Chemistry 23 (2), pp.352-359. (10.1039/D4OB01572J)
2024
- Abraham, V. et al., 2024. Novel perturbative and variational methods for stronger correlations: general discussion. Faraday Discussions 254 , pp.191-215. (10.1039/D4FD90041C)
- Alavi, A. et al., 2024. Stochastic and low-scaling techniques: general discussion. Faraday Discussions 254 , pp.451-499. (10.1039/D4FD90042A)
- Alavi, A. et al., 2024. Correlation in extended systems: general discussion. Faraday Discussions 254 , pp.682-707. (10.1039/D4FD90044H)
- Heßelmann, A. et al., 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) 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) 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 011101. (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) 062808. (10.1103/PhysRevA.103.062808)
- Wang, Y. et al., 2021. Collins conjecture and information entropy in dissociating diatomic molecules. Physical Review A 103 (4) 042816. (10.1103/PhysRevA.103.042816)
2020
- Dresselhaus, T. et al., 2020. Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics 153 (21) 214114. (10.1063/5.0032900)
- Sibaev, M. et al. 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. The Journal of Chemical Physics 153 (12) 124102. (10.1063/5.0018930)
- Mordovina, U. et al., 2020. Polaritonic coupled-cluster theory. Physical Review Research 2 (2) 023262. (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 74 155. (10.1140/epjd/e2020-10138-0)
- Werner, H. et al., 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152 (14) 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) 074102. (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) 97. (10.3390/atoms7040097)
- Polyak, I. et al. 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) 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.-. 042516. (10.1103/PhysRevA.99.042516)
- Polyak, I. et al. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4), pp.-. 041101. (10.1063/1.5086358)
- Watson, N. A. I. et al. 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.-. 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.-. 026502. (10.1103/PhysRevA.97.026502)
2017
- Cooper, B. et al., 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. et al., 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) 044108. (10.1063/1.4994837)
2016
- Beyer, A. N. et al., 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. et al., 2015. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. Journal of Chemical Physics 143 (5) 054108. (10.1063/1.4927594)
- Wang, J. and Knowles, P. J. 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92 (1) 012520. (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 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) 074104. (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) 054301. (10.1063/1.4738758)
- 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)
- Robinson, J. B. and Knowles, P. J. 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136 (5) 054114. (10.1063/1.3680560)
- Werner, H. et al., 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
- 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)
- Robinson, J. B. and Knowles, P. J. 2011. Approximate variational coupled cluster theory. Journal of Chemical Physics 135 (4) 044113. (10.1063/1.3615060)
2010
- Knowles, P. J. and Cooper, B. 2010. A linked electron pair functional. The Journal of Chemical Physics 133 (22) 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) 234102. (10.1063/1.3520564)
2009
- Izsák, R. et al. 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)
- 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)
2004
- Celani, P. et al., 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)
- Diehr, M. et al., 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. et al., 2004. Fast Hartree-Fock theory using local density fitting approximations. Molecular Physics 102 (21-22), pp.2311-2321. (10.1080/0026897042000274801)
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) 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)
Erthyglau
- Irimia, M. et al., 2025. Band structure from the reduced density-matrix functional theory: application to Si and diamond [Letter]. Journal of Chemical Theory and Computation 21 (22), pp.11358-11364. (10.1021/acs.jctc.5c01266)
- Elliott, M. C. et al. 2025. Is there a trend in inductive effect for different alkyl groups?. RSC Advances 15 (27), pp.21780-21784. (10.1039/d5ra03716f)
- Hansen, A. , Knowles, P. J. and Werner, H. 2025. Accurate calculation of noncovalent interactions using PNO-LCCSD(T)-F12 in Molpro. The Journal of Physical Chemistry A 129 (21), pp.4812-4833. (10.1021/acs.jpca.5c02316)
- Lemishko, K. et al., 2025. Machine learning-based estimator for electron impact ionization fragmentation patterns. Journal of Physics D: Applied Physics 58 (10) 105208. (10.1088/1361-6463/ada37e)
- Elliott, M. C. et al. 2025. Alkyl groups in organic molecules are NOT inductively electron-releasing. Organic and Biomolecular Chemistry 23 (2), pp.352-359. (10.1039/D4OB01572J)
- Abraham, V. et al., 2024. Novel perturbative and variational methods for stronger correlations: general discussion. Faraday Discussions 254 , pp.191-215. (10.1039/D4FD90041C)
- Alavi, A. et al., 2024. Stochastic and low-scaling techniques: general discussion. Faraday Discussions 254 , pp.451-499. (10.1039/D4FD90042A)
- Alavi, A. et al., 2024. Correlation in extended systems: general discussion. Faraday Discussions 254 , pp.682-707. (10.1039/D4FD90044H)
- Heßelmann, A. et al., 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) 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) 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 011101. (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) 062808. (10.1103/PhysRevA.103.062808)
- Wang, Y. et al., 2021. Collins conjecture and information entropy in dissociating diatomic molecules. Physical Review A 103 (4) 042816. (10.1103/PhysRevA.103.042816)
- Dresselhaus, T. et al., 2020. Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics 153 (21) 214114. (10.1063/5.0032900)
- Sibaev, M. et al. 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. The Journal of Chemical Physics 153 (12) 124102. (10.1063/5.0018930)
- Mordovina, U. et al., 2020. Polaritonic coupled-cluster theory. Physical Review Research 2 (2) 023262. (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 74 155. (10.1140/epjd/e2020-10138-0)
- Werner, H. et al., 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152 (14) 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) 074102. (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) 97. (10.3390/atoms7040097)
- Polyak, I. et al. 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) 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.-. 042516. (10.1103/PhysRevA.99.042516)
- Polyak, I. et al. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4), pp.-. 041101. (10.1063/1.5086358)
- Watson, N. A. I. et al. 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.-. 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.-. 026502. (10.1103/PhysRevA.97.026502)
- Cooper, B. et al., 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. et al., 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) 044108. (10.1063/1.4994837)
- Beyer, A. N. et al., 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. et al., 2015. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. Journal of Chemical Physics 143 (5) 054108. (10.1063/1.4927594)
- Wang, J. and Knowles, P. J. 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92 (1) 012520. (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 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) 074104. (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) 054301. (10.1063/1.4738758)
- 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)
- Robinson, J. B. and Knowles, P. J. 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136 (5) 054114. (10.1063/1.3680560)
- Werner, H. et al., 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), pp.242-253. (10.1002/wcms.82)
- 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)
- Robinson, J. B. and Knowles, P. J. 2011. Approximate variational coupled cluster theory. Journal of Chemical Physics 135 (4) 044113. (10.1063/1.3615060)
- Knowles, P. J. and Cooper, B. 2010. A linked electron pair functional. The Journal of Chemical Physics 133 (22) 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) 234102. (10.1063/1.3520564)
- Izsák, R. et al. 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)
- 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)
- Celani, P. et al., 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)
- Diehr, M. et al., 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. et al., 2004. Fast Hartree-Fock theory using local density fitting approximations. Molecular Physics 102 (21-22), pp.2311-2321. (10.1080/0026897042000274801)
- 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) 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)
Ymchwil
Mae fy ymchwil yn canolbwyntio ar ddulliau, amcangyfrifon ac algorithmau newydd mewn theori strwythur electronig moleciwlaidd cyfrifiadurol, ac mae ein gwaith yn cynnwys cyfraniadau i
- Dulliau rhyngweithio cyfluniad llawn a'u cymhwysiad mewn meincnodau, gan gynnwys astudiaethau theori perythriad
- Dulliau rhyngweithio maes hunan-gyson a ffurfweddiad aml-gyfluniad aml-gyfluniad
- Dulliau perturbative a chyplwr-clwstwr ar gyfer systemau cragen agored a chysylltiedig cryf
- Dulliau gosod dwysedd
- Gwladwriaethau lled-diabatic
- Rhyngweithiadau rhyngfoleciwlaidd hir-ystod hir llaith
Mae rhai o'r dulliau hyn yn cael eu defnyddio'n eang trwy ledaenu fel rhan o becyn meddalwedd Molpro.
Mae themâu ymchwil cyfredol yn cynnwys effeithiau di-adiabatic mewn ffotocemeg, ac adeiladu modelau cysyniadol ar gyfer adweithiau cemegol.
Bywgraffiad
PhD, Prifysgol Caergrawnt (1984, N. C. Handy, Multiconfiguration theori maes hunan-gyson). Cymrawd Ymchwil, Coleg St Catherine Caergrawnt (1983-9). Cymrawd Ymchwil Ôl-ddoethurol, Prifysgol Gorllewin Ontario (1985-6). Cymrawd Ymchwil Uwch SERC, Prifysgol Caergrawnt (1987-9). Darlithydd mewn Cemeg, Prifysgol Sussex (1989-95). Athro Cemeg Ddamcaniaethol, Prifysgol Birmingham (1995-2004). Fe'i penodwyd yn Athro Cemeg Ddamcaniaethol, Caerdydd yn 2004. Gwobr Goffa RSC Harrison (1988); Medal Marlow RSC (1994); Gwobr RSC a noddir gan ddiwydiant mewn Cemeg Gyfrifiadurol (2003); Cymrodor, Cymdeithas Ddysgedig Cymru (2011); Academydd Ryngwladol Gwyddorau Moleciwlaidd Cwantwm (2018).
