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Profile
| Academic position | Full Professor |
|---|---|
| Research fields | Theoretical Chemistry: Electron Structure, Dynamics, Simulation |
| Keywords | molecular vibrations, numerical methods, quantum dynamics |
| Honours and awards | 2017: Alexander von Humboldt Research Award 2017: Canada Research Chair (Tier I) 2017: Fellow of the American Physical Society (chemical physics division) 2014: John C. Polanyi Award of the Canadian Society for Chemistry 2013: Gerhard Herzberg award of the Canadian Society for Analytical Sciences and Spectroscopy 1999: Fellow of the Chemical Institute of Canada 1999: Noranda Lecture Award of the Canadian Society for Chemistry 1988: FCAR of Québec 1988: NSERC of Canada University Research Fellow |
Current contact address
| Country | Canada |
|---|---|
| City | Kingston |
| Institution | Queen's University at Kingston |
| Institute | Department of Chemistry |
Host during sponsorship
| Prof. Dr. Wolfgang Domcke | Institut für Physikalische und Theoretische Chemie, Technische Universität München, Garching |
|---|---|
| Prof. Dr. Lorenz S Cederbaum | Physikalisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Heidelberg |
| Prof. Dr. Uwe Manthe | Lehrstuhl für Theoretische Chemie, Universität Bielefeld, Bielefeld |
| Start of initial sponsorship | 01/08/1994 |
Programme(s)
| 1994 | Humboldt Research Fellowship Programme |
|---|---|
| 2016 | Humboldt Research Award Programme |
Nominator's project description
| Professor Carrington is one of the world’s leading experts in the development and application of quantum dynamics methods. He is particularly interested in the accurate investigation of vibrational spectra. He continues to contribute key ideas to the development of new numerical and theoretical techniques which facilitate accurate calculations for molecular systems of increasing size. During his stay in Germany, he will pursue new ideas for studying quantum dynamics in high dimensionality. |
Publications (partial selection)
| 2018 | Tucker Carrington, Sergei Manzhos, Xiao-Gang Wang: A multimode-like scheme for selecting the centers of Gaussian basis functions when computing vibrational spectra. In: Chem. Phys. , 2018, 139-144 |
|---|---|
| 2018 | Tucker Carrington, Robert Wodraszka: A new collocation-based multi-configuration time-dependent Hartree (MCTDH) approach for solving the Schroedinger equation with a general potential energy surface. In: J. Chem. Phys., 2018, 1-26 |
| 2018 | Tucker Carrington, Hubert Cybulski, Christian Henriksen, Richard Dawes et al. Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum. In: Physical Chemistry Chemical Physics, 2018, 1-13 |
| 2018 | Tucker Carrington, Gustavo Avila, Jens Oettershagen: Comparing nested sequences of Leja and PseudoGauss points to interpolate in 1 D and solve the Schroedinger equation in 9D. In: Garcke, J., Pflüger, D., Webster, C.G., Zhang, G. Sparse Grids and Applications Conference Miami 2016. Springer International Publishing, 2018. 1-17 |
| 2018 | Tucker Carrington, Gustavo Avila, Jens Oettershagen: Comparing nested sequences of Leja and PseudoGauss points to interpolate in 1D and solve the Schroedinger equation in 9D. In: Jochen Garcke, Dirk Pflüger et al., Proceedings of the Sparse Grids and Applications Conference - Miami 2016. Springer International Publishing, 2018. |
| 2018 | Tucker Carrington, Zhiqiang Zhao, Jun Chen, Zhaojun Zhang, Dong H. Zhang, Xiao-Gang Wang, Fabien Gatti: Full-dimensional calculations of rovibrational levels of five-atom molecules using two different strategies: Applications to CH4, CHD3, CH3D and CH3F. In: J. Chem. Phys. , 2018, 1-25 |
| 2018 | Tucker Carrington: Iterative methods for computing vibrational spectra. In: Mathematics, MDPI, 2018, 1-14 |
| 2018 | Tucker Carrington, Aditya Kamath, Rodrigo Vargas-Hernandez, Roman V. Krems, Sergei Manzhos: Neural Networks vs Gaussian Process Regression for Representing Potential Energy Surfaces: a Comparative Study of Fit Quality and Vibrational Spectrum Accuracy. In: Journal of Chemical Physics, 2018, |
| 2018 | Tucker Carrington: Using iterative eigensolvers to compute vibrational spectra. In: K. Birgitta Whaley, Advances in Chemical Physics. Whiley, 2018. 217-243 |
| 2018 | Tucker Carrington, Sergei Manzhos: Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation. In: J. Chem. Phys., 2018, 1-19 |
| 2017 | Tucker Carrington, Xiao-Gang Wang A numerically exact full dimensional calculation of rovibrational levels of water dimer. In: J. Chem. Phys., 2017, 1-18 |
| 2017 | Tucker Carrington, Phillip S. Thomas: An intertwindes method for making low-rank, sum-of-product basis functions that makes it posssible to compute vibrational spectra of molecules with more than 10 atoms. In: Journal of Chem. Phys. , 2017, |
| 2017 | Tucker Carrington: Computing (ro-)vibrational spectra of molecules with more than four atoms. In: Journal of Chemical Physics, 2017, 1-11 |
| 2017 | Tucker Carrington, Gustavo Avila: Computing vibrational energy levels of CH 4 with a Smolyak collocation method. In: Journal of Chem. Physics, 2017, |
| 2017 | Tucker Carrington, Gustavo Avila: Reducing the cost of using collocation to compute vibrational energy levels: results for CH 2 NH. In: Journal of Chem. Phys. , 2017, 1-26 |
| 2017 | Tucker Carrington, Robert Wodraszka: Systematically expanding nondirect product bases within the pruned multi-confirguration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH. In: Journal of Chem. Phys., 2017, 1-19 |
| 2017 | Tucker Carrington, Jalal Norooz Oliaee, N. Moazzen-Ahmadi et al. The He 2 - OCS compley: comparison between theory and experiment. In: Chemical Physics Lett. , 2017, 1-26 |
| 2017 | Tucker Carrington, Xiao-Gang Wang: Using monomer vibrational wavefunctions as contracted basis functions to compute rovibrational levels of an H2O-atom complex in full dimensionality. In: Journal of Chemical Physics, 2017, 1-41 |
| 2017 | Tucker Carrington, Pushp Bajaj, Xiao-Gang Wang, Francesco Paesani : Vibrational Spectra of Halide-Water Dimers: Insights on Ion Hydration from Full-Dimensional Quantum Calculations on Many-Body Potential Energy Surfaces. In: Journal of Chem. Physics, 2017, |
| 2016 | Tucker Carrington, Sergei Manzhos: Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation. In: Journal of Chemical Physics, 2016, |
| 2002 | R.J. Littlejohn, M. Cargo, Tucker Carrington, K.A. Mitchell, B. Poirier: A general framework for discrete variable representation basis sets. In: J. Chem. Phys., 2002, 8691-8703 |
| 2002 | B. Poirier, Tucker Carrington: A preconditioned inexact spectral transform method for calculating resonance energies and widths, as applied to HCO. In: J. Chem. Phys., 2002, 1215-1227 |
| 2002 | V. Mandelshtam, Tucker Carrington: Comment on `Spectral filters in quantum mechanics: A measurement theory perspective`. In: Phys. Rev. E., 2002, 028701-1-028701-5 |
| 2002 | Xiao-Gang Wang, Tucker Carrington: New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms. In: J. Chem. Phys., 2002, 6923-6934 |
| 2001 | D. Richer, Tucker Carrington: A simple equation including anharmonic effects for the vibrational polarisability of a diatomic molecule. In: Chem. Phys. Lett., 2001, 317-320 |
| 2001 | Xiao-Gang Wang, Tucker Carrington: A six-dimensional variational calculation of the bending energy levels of HF trimer and DF trimer. In: J. Chem. Phys., 2001, 9781-9796 |
| 2001 | Xiao-Gang Wang, Tucker Carrington: A symmetry-adapted Lanczos method for calculating energy levels with different symmetries from a single set of iterations. In: J. Chem. Phys., 2001, 1473-1477 |
| 2001 | B. Poirier, Tucker Carrington: Accelerating the calculation of energy levels and wavefunctions using an efficient preconditioner with an inexact spectral transform method. In: J. Chem. Phys., 2001, 9254-9264 |
| 2001 | Xiao-Gang Wang, Tucker Carrington: An exact kinetic energy operator for (HF)3 in terms of local polar and azimuthal angles. In: Canadian Journal of Physics - Gerhard Herzberg Memorial Issue, 2001, 623-639 |
| 2001 | Xioa-Gang Wang, Tucker Carrington: The utility of constraining basis function indices when using the Lanczos algorithm to calculate vibrational energy levels. In: J. Phys. Chem. A, 2001, 2575-2581 |
| 2001 | Shi-Wei Huang, Tucker Carrington: Using the symmetric quasi-minimal residuals method to accelerate an inexact spectral transform calculation of energy levels and wavefunctions. In: J. Chem. Phys., 2001, 6485-6486 |
| 2001 | P. Calaminici, A. Koester, Tucker Carrington, P.-N. Roy, N. Russo, D.R. Salahub: V3: Structure and vibrations from density functional theory, Franck-Condon factors and the PFI-ZEKE spectrum. In: J. Chem. Phys., 2001, 4036-4044 |
| 2000 | Shi-Wei Huang, Tucker Carrington: A new iterative method for calculating energy levels and wavefunctions. In: J. Chem. Phys. , 2000, 8765-8771 |
| 2000 | Xiao-Gang Wang, Tucker Carrington: A simple method for deriving kinetic energy operators. In: J. Chem. Phys., 2000, 7097-7101 |
| 2000 | Shi-Wei Huang, Tucker Carrington: Calculating interior eigenvalues and eigenvectors with an implicitly restarted and a filter diagonalisation method. In: Journal of Applied Numerical Mathematics, 2000, 307-316 |
| 2000 | J.C. Light, Tucker Carrington: Discrete variable representations and their utilization. In: Advances in Chemical Physics, 2000, 263-310 |
| 2000 | Tucker Carrington: Review of 'Theory and applications of quantum molecular dynamics' by John Z.H. Zhang. In: Journal of the American Chemical Society, 2000, 6339 |
| 2000 | I.P. Hamilton, Xudong T. Wong, Tucker Carrington: Ro-vibrational energy levels for HF2+ The effect of rotation on vibrational splittings for proton transfer. In: J. Chem. Phys. , 2000, 7273-7275 |
| 2000 | Tucker Carrington: The advantage of writing kinetic energy operators in polyspherical curvilinear coordinates in terms of z1=cos phi i. In: J. Chem. Phys., 2000, 4413-4414 |
| 1999 | Shi-Wei Huang, Tucker Carrington: A comparison of filter diagonalisation methods with the Lanczos method for calculating vibrational energy levels. In: Chem. Phys. Lett. , 1999, 311-318 |
| 1999 | B. Cromp, M. Triest, Tucker Carrington, C. Reber: A direct-operation time-dependent method for calculating absorption spectra involving multiple electronic states and its application to trans-OsO2(oxalate)22-. In: Spectrochimica Acta A - Theoretical Spectroscopy: State of the Science (special issue), 1999, 575-583 |
| 1999 | P. Sarkar, N. Poulin, Tucker Carrington: Calculating ro-vibrational energy levels of triatomic molecule with a simple Lanczos method. In: J. Chem. Phys., 1999, 10269-10274 |
| 1998 | H. Wei, Tucker Carrington: An exact Eckart-embedded kinetic energy operator in Radau coordinates for triatomic molecules. In: Chem. Phys. Lett., 1998, 289-300 |
| 1998 | B. Cromp, Tucker Carrington, D.R. Salahub, O.L. Malkina, V. Malkin: Effect of rotation and vibration on NMR chemical shifts: density functional calculations. In: J. Chem. Phys., 1998, 7153-7159 |
| 1998 | N. Chakrabarti, Tucker Carrington, B. Roux: Rate Constants in Quantum Mechanical Systems: A rigorous and practical path-integral formulation for computer simulations. In: Chem. Phys. Lett. , 1998, 209-220 |
| 1998 | Tucker Carrington: Rovibrational energy level calculations for molecules. In: Paul von Ragué Schleyer, Encyclopedia of Computional Chemistry, Vol. 5. John Wiley & Sons, 1998. 3157-3166 |
| 1998 | S. Lefebvre, Tucker Carrington: Vibrational polarizabilities of Na3 computed from density functional theory property surfaces and a variational vibrational calculation. In: Chem. Phys. Lett., 1998, 307-314 |
| 1997 | s:m: mILLER; Tucker Carrington: Calculation of reaction probabilities using wavepackets. In: Chem. Phys. Lett., 1997, 417-421 |
| 1997 | H. Wei, Tucker Carrington: Explicit expressions for triatomic Eckart frames in Jacobi, Radau, and bond coordinates. In: J. Chem. Phys. , 1997, 2813-2818 |
| 1997 | O.A. Sharafeddin, K. Hinsen, Tucker Carrington, B. Roux: Mixed quantum-classical molecular dynamics methods applied to intramolecular proton transfer in acetylacetone. In: J. Comp. Chem., 1997, 1760-1772 |
| 1997 | H. Wei, Tucker Carrington: The triatomic Eckart-frame kinetic energy operator in bond coordinates. In: J. Chem. Phys., 1997, 9493-9501 |
| 1997 | M.S. Krishnan, Tucker Carrington: Uncoupled effective Hamiltonians for molecules with several vibrational modes coupled by Coriolis and centrifugal terms. In: Chem. Phys. , 1997, 31-42 |
| 1996 | P.-N. Roy, Tucker Carrington: A direct operation Lanczos approach for calculating energy levels. In: Chem. Phys. Lett., 1996, 98-104 |
| 1996 | H. Wei, Tucker Carrington: A time-dependent calculation of the alignment and orientation of the CN fragment of the photodissociation of ICN. In: J. Chem. Phys., 1996, 141-155 |
| 1996 | N.M. Poulin, M.J. Bramley, Tucker Carrington, H. Kjaergaard, B. Henry: Calculation of Vibrational (J=O) Excitation Energies and Band Intensities of Formaldehyde Using the RRGM. In: J. Chem. Phys., 1996, 7807-7820 |
| 1996 | D.S. Yang, M.Z. Zgierski, A. Berces, P.A. Hackett, P.-N. Roy, A. MArtinez, Tucker Carrington, D.R. Salahub, R. Fournier: Vibrational and geometric structures of Nb3C2 and Nb3C2+ from PFI-ZEKE spectra and density functional calculations. In: J. Chem. Phys. , 1996, 10663-10671 |
| 1995 | P.-N. Roy, Tucker Carrington: An evaluation of methods designed to calculate energy levels in a selected range and application to a (1-d) morse oscillator and (3-d) HCN/HNC. In: J. Chem. Phys. , 1995, 5600-5612 |
| 1995 | D.S. Yang, M.Z. Zgierski, D.M. Rayner, P.A. Hackett, A. Martinez, D.R. Salahub, P.-N. Roy, Tucker Carrington: The structure of Nb3O and Nb3O+ determined by pulsed field ionization-zero kinetic energy photoelectron spectroscopy and density functional theory. In: J. Chem. Phys., 1995, 5335-5342 |
| 1994 | Y. Wang, Tucker Carrington, G.C. Corey: A time-to-energy Fourier resolution method for calculating bound state energies and Wavefunctions: Analysis of the method and application to 2d ArHCI. In: Chem. Phys. Lett., 1994, 144-152 |
| 1994 | M.J. Bramley, Tucker Carrington: Calculation of triatomic vibrational eigenstates: Product or contracted basis sets, Lanczos or conventional eigensolvers? What is the most efficient combination?. In: J. Chem. Phys. , 1994, 8494-8507 |
| 1994 | H.G. Kjaergaard, B.R. Henry, H. Wei, S. Lefebvre, Tucker Carrington, O.S. Mortensen, M.L. Sage: Calculation of vibrational overtone band intensities of water. In: J. Chem. Phys. , 1994, 6228-6239 |
| 1994 | H. Wei, Tucker Carrington: Discrete variable representations of complicated kinetic energy operators. In: J. Chem. Phys., 1994, 1343-1360 |
| 1994 | M.J. Bramley, J.W. Tromp, Tucker Carrington, G.C. Corey: Efficient calculation of highly excited vibrational energy levels of floppy molecules: The band origins of H3+ up to 35000cm-1. In: J. Chem. Phys. , 1994, 6175-6194 |