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Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

The Journal of chemical physics, 2024-06, Vol.160 (21)

2024

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Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups

The Journal of chemical physics, 2024-07, Vol.161 (4)

2024

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Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

The Journal of chemical physics, 2023-02, Vol.158 (8), p.084107-084107

2023

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Solving the Schroedinger equation using Smolyak interpolants

The Journal of chemical physics, 2013-10, Vol.139 (13), p.134114-134114

2013

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Neural Network Potential Energy Surfaces for Small Molecules and Reactions

Chemical reviews, 2021-08, Vol.121 (16), p.10187-10217

2021

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Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms

The Journal of chemical physics, 2017-03, Vol.146 (12), p.120902-120902

Carrington, Tucker

2017

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Using collocation to study the vibrational dynamics of molecules

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2021-03, Vol.248, p.119158, Article 119158

Carrington, Tucker

2021

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Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

The Journal of chemical physics, 2023-04, Vol.158 (14), p.144115-144115

2023

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Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials

Chemical physics letters, 2021-10, Vol.781, p.138967, Article 138967

2021

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Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrödinger equation for C2H4

The Journal of chemical physics, 2011-08, Vol.135 (6), p.064101-064101

2011

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A rectangular collocation multi-configuration time-dependent Hartree (MCTDH) approach with time-independent points for calculations on general potential energy surfaces

The Journal of chemical physics, 2021-03, Vol.154 (11), p.114107-114107

2021

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A pruned collocation-based multiconfiguration time-dependent Hartree approach using a Smolyak grid for solving the Schrödinger equation with a general potential energy surface

The Journal of chemical physics, 2019-04, Vol.150 (15), p.154108-154108

2019

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Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

The Journal of chemical physics, 2011-02, Vol.134 (5), p.054126-054126-16

2011

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A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO 2 using a bisector- x molecule-fixed frame

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (21), p.15181-15191

2024

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Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH

The Journal of chemical physics, 2017-05, Vol.146 (19), p.194105-194105

2017

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A collocation-based multi-configuration time-dependent Hartree method using mode combination and improved relaxation

The Journal of chemical physics, 2020-04, Vol.152 (16), p.164117-164117

2020

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Using an expanding nondirect product harmonic basis with an iterative eigensolver to compute vibrational energy levels with as many as seven atoms

The Journal of chemical physics, 2016-10, Vol.145 (14), p.144104-144104

2016

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A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra

The Journal of chemical physics, 2015-12, Vol.143 (21), p.214108-214108

2015

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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

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241702-241702

2018

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Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer

The Journal of chemical physics, 2018-02, Vol.148 (7), p.074108-074108

2018

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Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree

The Journal of chemical physics, 2023-06, Vol.158 (21)

2023

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Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions

The Journal of chemical physics, 2015-07, Vol.143 (4), p.044104-044104

2015

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Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface

The Journal of chemical physics, 2008-12, Vol.129 (22), p.224104-224104-8

2008

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Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank

The Journal of chemical physics, 2021-12, Vol.155 (23), p.234105-234105

2021

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A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (21), p.15181-15191

2024

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Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups

Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

Solving the Schroedinger equation using Smolyak interpolants

Neural Network Potential Energy Surfaces for Small Molecules and Reactions

Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms

Using collocation to study the vibrational dynamics of molecules

Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials

Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrödinger equation for C2H4

A rectangular collocation multi-configuration time-dependent Hartree (MCTDH) approach with time-independent points for calculations on general potential energy surfaces

A pruned collocation-based multiconfiguration time-dependent Hartree approach using a Smolyak grid for solving the Schrödinger equation with a general potential energy surface

Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO 2 using a bisector- x molecule-fixed frame

Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH

A collocation-based multi-configuration time-dependent Hartree method using mode combination and improved relaxation

Using an expanding nondirect product harmonic basis with an iterative eigensolver to compute vibrational energy levels with as many as seven atoms

A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer

Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree

Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions

Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface

Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank

A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame

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