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    Neural Networks vs Gaussian Process Regression for Representing Potential Energy Surfaces: a Comparative Study of Fit Quality and Vibrational Spectrum Accuracy 

    Kamath, Aditya; Vargas-Hernández, Rodrigo A.; Krems, Roman V.; Carrington, Tucker Jr; Manzhos, Sergei (2018)
    For molecules with more than three atoms, it is difficult to fit or interpolate a potential energy surface (PES) from a small number of (usually ab initio) energies at points. Many methods have been proposed in recent ...
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    Using Monomer Vibrational Wavefunctions to Compute Numerically Exact (12D) Rovibrational Levels of Water Dimer 

    Wang, Xiao-Gang; Carrington, Tucker Jr (2017)
    We compute numerically exact rovibrational levels of water dimer, with 12 vibrational coordinates, on the accurate CCpol-8sf ab initio flexible monomer potential energy surface[J. Chem. Phys. 137, 014305 (2012)]. It does ...
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    Full-Dimensional Calculations of Rovibrational Levels of Five-Atom Molecules Using Two Different Strategies: Applications to CH4, CHD3, CH3D and CH3F 

    Zhao, Zhiqiang; Chen, Jun; Zhang, Zhaojun; Zhang, Dong H.; Wang, Xiao-Gang; Carrington, Tucker Jr; Gatti, Fabien (2018)
    Quantum mechanical calculations of ro-vibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, confirming the ...
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    Using an Iterative Eigensolver and Intertwined Rank Reduction to Compute Vibrational Spectra of Molecules With More Than a Dozen Atoms: Uracil and Naphthalene 

    Thomas, Phillip S.; Carrington, Tucker Jr; Agarwal, Jay; Schaefer, Henry F. III (2017-02-10)
    We use a direct product basis, basis vectors computed by evaluating matrix-vector products, and rank reduction to calculate vibrational energy levels of uracil and naphthalene, with 12 and 18 atoms, respectively. A matrix ...
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    Redundant Coordinates in Quantum Mechanics 

    Toombs, Eric; Carrington, Tucker Jr (2018)
    We present a kinetic energy operator and inner product that can be used to solve the Schroedinger equation in redundant coordinates. The goal is to develop equations and a computational procedure that can be used with N ...
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    Ab Initio Study of the CO–N2 Complex: a New Highly Accurate Intermolecular Potential Energy Surface and Rovibrational Spectrum 

    Cybulski, Hubert; Henriksen, Christian; Dawes, Richard; Wang, Xiao-Gang; Bora, Neha; Avila, Gustavo; Carrington, Tucker Jr; Fernández, Berta (2018-03-01)
    A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning’s aug-cc-pVQZ ...
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    A New Collocation-Based Multi-Configuration Time-Dependent Hartree (MCTDH) Approach for Solving the Schrödinger Equation With a General Potential Energy Surface 

    Wodraszka, Robert; Carrington, Tucker Jr (2018-01-08)
    We present a new collocation-based multi-configuration time-dependent Hartree (MCTDH) approach for solving the Schrödinger equation required to compute (ro-)vibrational spectra, photodissociation cross sections, reaction ...
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    Computing Vibration–Rotation-Tunnelling Levels of HOD Dimer 

    Wang, Xiao-Gang; Carrington, Tucker Jr (2017)
    Using an accurate 6D water dimer potential energy surface, we compute vibration-rotation tunnelling levels of HOD dimer, by assuming that the two monomers are rigid. HOD dimer has two isomers, a D-bonded isomer and an ...
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    Iterative Methods for Computing Vibrational Spectra 

    Carrington, Tucker Jr (2017-12-21)
    I review some computational methods for calculating vibrational spectra. They all use iterative eigensolvers to compute eigenvalues of a Hamiltonian matrix by evaluating matrix-vector products. A direct-product basis can ...

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    Carrington, Tucker Jr (9)
    Wang, Xiao-Gang (4)Agarwal, Jay (1)Avila, Gustavo (1)Bora, Neha (1)Chen, Jun (1)Cybulski, Hubert (1)Dawes, Richard (1)Fernández, Berta (1)Gatti, Fabien (1)... View MoreSubjectContracted Basis Functions (1)Gaussian Process Regression (1)HOD Dimer (1)Intermolecular Potential-Energy Surface (1)Iterative Eigensolvers (1)Kinetic Energy Operator (1)Neural Networks (1)Potential Energy Surface (1)Quantum Mechanical Calculations (1)Quantum Mechanics (1)... View MoreDate Published2019 (9)

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