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Publications
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Tucker Carrington: Publications
Dr. Carrington's Research Page X-G WANG, T. CARRINGTON, R. DAWES, AND A. W. JASPER, "Theoretical study of the vibration-rotation-tunnelling spectrum of the bright states of NNO dimer " Journal of Molecular Spectroscopy xx aye-adfe (2011) (Philip Bunker and Robert McKellar Festschrift) Sergei Manzhos, Tucker Carrington, and Koichi Yamashita, "Solving the vibrational Schrödinger equation without a potential energy surface using a combined neural network collocation approach" Computer Physics Research Trends, Nova Publishers (2011) Xiao-Gang Wang and Tucker Carrington Jr., "Computing ro-vibrational spectra of Van der Waals molecules" Wiley Interdisciplinary Reviews, Computational Molecular Science in press. Sergei Manzhos, Tucker Carrington, and Koichi Yamashita, "Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H2O on Pt(111)" Surface Science Science 605 616-622 (2011) Xiao-Gang Wang and Tucker Carrington Jr., "Computing vibrational and ro-vibrational spectra of CH5+" AIP Conference Proceedings, Spectroscopy of Molecular Ions in the Laboratory and in Space, in press. Xiao-Gang Wang and Tucker Carrington Jr., "Theoretical study of the rovibrational spectrum of H2O-H2" J. Chem. Phys. 134 044313-1 - 044313-15 (2011) Tucker Carrington Jr. "Using iterative methods to compute vibrational spectra" A Chapter in the Handbook of High-Resolution Spectroscopies, John Wiley& Sons (2011) [115] Gustavo Avila and Tucker Carrington Jr. "Using non-product quadrature grids to solve the vibrational Schroedinger equation in 12D" J. Chem. Phys. 134 054126-1 -- 054126-16 (2011) Mike McLeod and Tucker Carrington Jr., "Solving the time-dependent Schroedinger equation by discarding high-energy basis functions" Chem. Phys. Lett. 501 130-133 (2010) Richard Dawes, Xiao-Gang Wang, Ahren Jasper, and Tucker Carrington Jr., "Nitrous oxide dimer: a new potential energy surface and ro-vibrational spectrum of the non-polar isomer" J. Chem. Phys. 133 134304-1 -134304-14 (2010) N. Mohankumar And Tucker Carrington Jr., "A new approach for determining the time step when propagating with the Lanczos algorithm" Computer Physics Communications, 181 1859-1861 (2010) Gustavo Avila, Tucker Carrington Jr., (2010) “Non-product quadrature grids: solving the vibrational Schroedinger equation in 12D”, a chapter in the book, “Quantum Dynamic Imaging: Theoretical and Numerical Methods”, Springing, a volume in “CRM Series in Mathematical Physics”, editors: Andre D. Bandrauk, Misha Y. Inanov. Xiao-Gang Wang, and Tucker Carrington Jr., “Theoretical study of the rovibrational spectrum of He2-OCS” Canadian Journal of Chemistry, xxx (Russell Boyd Festschrift) Sergei Manzhos, Koichi Yamashita, and Tucker Carrington Jr., “Extracting Functional Dependence from Sparse Data and Dimensionality Reduction: Application to Potential Energy Surface Construction” Springer Lecture Notes in Computational Science and Engineering, 2010 Xiao-Gang Wang, and Tucker Carrington Jr., “Parallel methods for high dimensional quantum dynamics” Computer Physics Communications 181/3 455-461 (2010). Tucker Carrington Jr. “Using iterative methods to compute vibrational spectra” A Chapter in the Handbook of High-Resolution Spectroscopies, John Wiley & Sons (2010) Gustavo Avila and Tucker Carrington Jr. “Non-product quadrature grids for solving the vibrational Schroedinger equation” J. Chem. Phys. 131 174103-1 -- 174103-15 (2009) Xiao-Gang Wang, and Tucker Carrington Jr., “A parallel algorithm for computing the spectrum of CH5+” Conference Proceedings of High Performance Computing Symposium 2010, edited by Dr. D. Mewhort, Springer Verlag. Xiao-Gang Wang, Tucker Carrington Jr., and A. R. W. McKellar, “Theoretical and experimental study of the rovibrational spectrum of He2-CO” J. Phys.Chem. A 113 13331-13341 (2009). (Robert Field Festschrift) Sergei Manzhos, Koichi Yamashita, and Tucker Carrington Jr., "Fitting sparse multidimensional data with low-dimensional terms " Computer Physics Communications 180 2002-2012 (2009) Sergei Manzhos, Koichi Yamashita, and Tucker Carrington Jr., "Using a neural network based method to solve the vibrational Schrödinger equation for H2O” Chemical Physics Letters. 474 217-221 (2009). Xiao-Gang Wang and Tucker Carrington Jr., “A discrete variable representation method for studying the rovibrational quantum dynamics of molecules with more than three atoms” J. Chem. Phys. 130 094101-1 -- 094101-8 (2009) Sergei Manzhos and Tucker Carrington Jr., "An improved neural network method for solving the Schrödinger equation" Canadian Journal of Chemistry . 87 864-871 (2009) (Tom Ziegler Festschrift) in press. Jian Tang, A. R. W. MCKellar, Xiao-Gang Wang and Tucker Carrington Jr., "Theoretical and experimental study of infrared spectra of He2CO2" Can. J. Phys. (Ron Lees and Colan Linton Festschrift) 87 417-423 (2009) Jason Cooper and Tucker Carrington Jr., "Computing vibrational energy levels by using mappings to fully exploit the structure of a pruned product basis”, J. Chem. Phys. 130 214110-1 -- 214110-7 (2009 Xiao-Gang Wang and Tucker Carrington Jr., " Vibrational energy levels of CH5+" J. Chem. Phys. 129 234102-1 --234102-13 (2008) Sergei Manzhos and Tucker Carrington Jr., Using neural networks, optimized coordinates and high deminsional model representations to obtain a vinyl bromide potential surface" J. Chem.Phys. 129, 224104-1 --224104-8 (2008) Joel Bowman, Tucker Carrington Jr. and Hans-Dieter Meyer, "Quantum approaches for computing vibrational spectra of polyatomic molecules" Mol. Phys. 106, 2145-2182 (2008) Xiao-Gang Wang and Tucker Carrington Jr., "Using a nondirect product discrete variable representation for angular coordinates to compute vibrational levels of polyatomic molecules" J. Chem. Phys. 128, 194107-1-194109-7 (2008) Jean Christophe Tremblay and Tucker Carrington Jr., "A refined unsymmetric Lanczos eigensolver for computing accurate eigentriplets of a real unsymmetric matrix" Electronic Transactions on Numerical Analysis, 28, 95-113 (2008) J. C. Tremblay and T. Carrington Jr. "A refined unsymmetric Lanczos eigensolver for computing accurate eigentriplets of a real unsymmetric matrix" Electronic Transactions on Numerical Analysis, submitted (2007). S. Manzhos and T. Carrington Jr. "Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions" J. Chem. Phys.,
X-G. Wang and T. Carrington Jr.
""Vibrational levels of Ar4 :
new odd-parity bosonic states" X-G. Wang and T. Carrington Jr. , "Comment on 'Optimization of Ground- and Excited-State Wave Functions and van der Waals Clusters' " Physical Review Letters 98, 119301 (2007). S. Manzhos and T. Carrington Jr. "Using neural networks to represent potential surfaces as sums of products" J. Chem. Phys. 194105-1--194105-5 (2006). S. Manzhos and T. Carrington Jr. "A Random-Sampling High Dimensional Model Representation Neural Network for building potential energy surfaces" J. Chem. Phys. J. Chem. Phys. 125, 084109-1--084109-14 (2006). J. C. Tremblay and T. Carrington Jr. "Calculating vibrational energies and wavefunctions of vinylidene using a contracted basis with a locally re-orthogonalized coupled two-term Lanczos eigensolver" J. Chem. Phys. 125, 094311-1--094311-12 (2006). E. Lanthier, C. Reber, and T. Carrington Jr. "Vibronic coupling in square planar complexes of palladium(II) and platinum(II)" Chem. Phys. 34 (L. S. Cederbaum special issue), 12-34 (2006).
R. Dawes and
T. Carrington Jr.
,
"Using simultaneous diagonalization and trace
minimization to make an efficient and simple multidimensional
basis for solving the vibrational Schroedinger equation"
S. Manzhos,
X-G. Wang, R. Dawes,
and T. Carrington Jr.,
X-G. Wang and T. Carrington Jr., "Improving the calculation of ro-vibrational spectra of five-atom molecules with three identical atoms by using a C3$ symmetry adapted grid: applied to CH3D and CHD3" J. Chem. Phys. 123, 154303-1 -- 154303-14 (2005).
X-G. Wang and T. Carrington Jr.,
J. Tang , A.
R. W. McKellar,
"Theoretical and experimental study of the infrared
rovibrational spectrum of He2N2O " R. Dawes and T. Carrington Jr., "How to choose 1-D basis functions so that a very efficient multidimensional basis may be extracted from a direct product of the 1-D functions: energy levels of coupled systems with as many as 16 coordinates " J. Chem. Phys. 122 134101-1-134101-14 (2005). J. C. Tremblay and T. Carrington Jr., " Computing resonance energies, widths and wavefunctions using a Lanczos method in real arithmetic" . Chem. Phys. 122, 244107-1-244107-11 (2005). J. C. Tremblay and T. Carrington Jr. "Using preconditioned adaptive step size Runge-Kutta methods for solving the time dependent Schroedinger equation" J. Chem. Phys. 121, 11535-11541 (2004). R. Dawes and T. Carrington Jr., "A multidimensional discrete variable representation obtained by simultaneous diagonalization" J. Chem. Phys. 121, 726-736 (2004). X-G. Wang and T. Carrington Jr., "Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane" J. Chem. Phys. 121, 2937-2954 (2004). B. Poirier and T. Carrington Jr., "Semiclassically optimised complex absorbing potentials of polynomial form: I Pure imaginary case" J. Chem. Phys. 118, 17-28 (2003). B. Poirier and T. Carrington Jr.,"Semiclassically optimised complex absorbing potentials of polynomial form: II Complex case" J. Chem. Phys. 119, 77-89 (2003). X-G. Wang and T. Carrington Jr., "A contracted basis-Lanczos calculation of the vibrational levels of methane: solving the Schroedinger equation in nine dimensions " J. Chem. Phys. 119, 101-117 (2003).
X-G. Wang and T. Carrington Jr.,
"Using Lebedev grids, sine spherical harmonic and monomer
contracted basis functions to calculate bending levels of HF
trimer"
X-G. Wang and T. Carrington Jr.,
"Deficiencies of the bend symmetry coordinates used for
methane"
T. Carrington Jr.,
"Methods for calculating vibrational energy levels" X-G. Wang and T. Carrington Jr., "A finite basis representation Lanczos calculation of the bend energy levels of methane" J. Chem. Phys. 118, 6946-6956 (2003).
R. J. Littlejohn, M. Cargo,
T. Carrington Jr.,
K. A. Mitchell, and
B. Poirier X-G. Wang and T. Carrington Jr., "New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms " J. Chem. Phys. 117 6923 (2002). B. Poirier and T. Carrington Jr.,"A preconditioned inexact spectral transform method for calculating resonance energies and widths, as applied to HCO" J. Chem. Phys. 116 1215-1227 (2002). B. Poirier and T. Carrington Jr.,"Accelerating the calculation of energy levels and wavefunctions using an efficient preconditioner with an inexact spectral transform method" J. Chem. Phys. 114, 9254-9264 (2001). X-G. Wang and T. Carrington Jr., A six-dimensional variational calculation of the bending energy levels of HF trimer and DF trimer" J. Chem. Phys. 115 9781-9796 (2001).
X-G. Wang and T. Carrington Jr.,
"A symmetry-adapted Lanczos method for calculating energy
levels with different symmetries from a single set of
iterations" X-G. Wang and T. Carrington Jr., "The utility of constraining basis function indices when using the Lanczos algorithm to calculate vibrational energy levels" J. Phys. Chem., W. H. Miller special issue, J. Phys. Chem. A 105, 2575-2581 (2001).
S-W. Huang
AND T. Carrington Jr.,
"Using the symmetric quasi-minimal residuals method
to accelerate an inexact spectral transform calculation of
energy levels and wavefunctions" X-G. Wang and T. Carrington Jr., "An exact kinetic energy operator for (HF)3 in terms of local polar and azimuthal angles" Canadian Journal of Physics Gerhard Herzberg Memorial Issue. 79, 623-639 (2001).
X-G. Wang and T. Carrington Jr.,
"A simple method for deriving kinetic energy operators"
S-W. Huang AND T. Carrington Jr., "A new iterative method for calculating energy levels and wavefunctions"J. Chem. Phys. 112, 8765-8771 (2000). T. Carrington Jr., "The advantage of writing kinetic energy operators in polyspherical curvilinear coordinates in terms of zi=cos ji" J. Chem. Phys. 112, 4413-4414 (2000).
J. C. Light and
T. Carrington Jr.
"Discrete variable representations and their utilization"
S-W. Huang and T. Carrington Jr., "A comparison of filter diagonalisation methods with the Lanczos method for calculating vibrational enery levels" Chem. Phys. Lett. 312, 311-318 (1999). P. Sarkar, N. Poulin, and T. Carrington Jr., "Calculating ro-vibrational energy levels of triatomic molecule with a simple Lanczos method" J. Chem. Phys. 110, 10269-10274 (1999).
N. Chakrabarti,
T. Carrington
Jr.,
and B. Roux,
"Rate Constants in Quantum
Mechanical Systems: A rigorous and practical path-integral
formulation for computer simulations" B. Cromp, M. Triest, T. Carrington Jr., and C. Reber, "A direct-operation time-dependent method for calculating absorption spectra involving multiple electronic states and its application to trans-OsO2(oxalate)22- " Spectrochimica Acta A, special isssue entitled "Theoretical Spectroscopy: State of the Science", 55, 575-583 (1998). H. Wei and T. Carrington Jr., "An exact Eckart-embedded kinetic energy operator in Radau coordinates for triatomic molecules" Chem. Phys. Lett. 287, 289-300 (1998).
S. Lefebvre
and
T. Carrington Jr.,"Vibrational polarizabilities of Na3 computed from density
functional theory property surfaces and a variational
vibrational calculation" T. Carrington Jr., "Rovibrational energy level calculations for molecules" Encyclopedia of Computational Chemistry, editor-in-chief, Paul von Ragué Schleyer, volume 5 pages 3157-3166 (John Wiley & Sons) (1998). H. Wei and T. Carrington Jr., "The triatomic Eckart-frame kinetic energy operator in bond coordinates" J. Chem. Phys. 107, 9493-9501 (1997). H. Wei and T. Carrington Jr., "Explicit expressions for triatomic Eckart frames in Jacobi, Radau, and bond coordinates" J. Chem. Phys. 107, 2813-2818 (1997).
S. M. Miller and
T. Carrington Jr.,
"Calculation of reaction probabilities using wavepackets"
O. A. Sharafeddin, K. Hinsen, T. Carrington Jr., and B. Roux, "Mixed quantum-classical molecular dynamics methods applied to intramolecular proton transfer in acetylacetone" J. Comp. Chem. 18, 1760-1772 (1997).
N. M. Poulin,,
M.J. Bramley,
T. Carrington Jr.,
H. Kjaergaard, AND B. Henry,
"Calculation
of Vibrational (J=0) Excitation Energies and Band Intensities of
Formaldehyde Using the RRGM" H. Wei and T. Carrington Jr., "A time-dependent calculation of the alignment and orientation of the CN fragment of the photodissociation of ICN" J. Chem. Phys. 105, 141-155 (1996). D.S. Yand, M.Z. Zgierski, D.M. Rayner, P.A. Hackett, A. Martinez, D.R. Salahub, P.-N. Roy, and T. Carrington Jr., "The Structure of Nb3O and Nb3O+ Determined by Pulsed Field Ionization-zero Kinetic Energy Photoelectron Spectroscopy and Density Functional Theory" J. Chem. Phys. 103, 5335-5342 (1995).
P.-N. Roy, and
T. Carrington Jr.,
"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"
M.J. Bramley and
T. Carrington Jr.,
"Calculation of Triatomic Vibrational Eigenstates:
Product or Contracted Basis Sets, Lanczos or Conventional
Eigensolvers? What is the Most Efficient Combination?" H. Wei and T. Carrington Jr., "Discrete Variable Representations of Complicated Kinetic Energy Operators", J. Chem. Phys. 101, 1343-1360 (1994).
M.J. Bramley,
J.W. Tromp,
T. Carrington Jr.,
and G.C. Corey,
"Efficient Calculation of Highly Excited
Vibrational Energy Levels of Floppy Molecules: The Band Origins
of H3+ up to 35 000 cm-1",
G. Charron and
T. Carrington Jr.,
"A Fourier-Lanczos Method to Calculate Energy Levels
without Storing or Calculating Large Matrices", McNichols and T. Carrington Jr., "Vibrational energy levels of formaldehyde calculated from an internal coordinate Hamiltonian using the Lanczos algorithm", Chem. Phys. Lett. 202, 464-470 (1993). M.J. Bramley and T. Carrington Jr., "A General Discrete Variable Method to Calculate Vibrational Energy Levels of Three- and Four-Atom Molecules", J. Chem. Phys. 99, 8519-8541 (1993). H. Wei and T. Carrington Jr., "The Discrete Variable Representation for a Triatomic Hamiltonian in Bond Length-Bond Angle Coordinates", J. Chem. Phys. 97, 3029-3037 (1992).
M.S. Krishnan
and
T. Carrington Jr.,
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