Page 1 | Search Results | AIP Publishing

1-20 of 140

Sort by

Sort Order Select

Journal Articles

Using a basis of products of contracted intra-molecular and contracted inter-molecular functions to compute the rovibrational spectrum of H₂O–HF

Dominika Viglaska, Xiao-Gang Wang, Tucker Carrington, Jr.

J. Chem. Phys. 162, 144311 (2025)

https://doi.org/10.1063/5.0260285

Published: April 2025

View article titled, Using a basis of products of contracted intra-molecular and contracted inter-molecular functions to compute the rovibrational spectrum of H2O–HF

Journal Articles

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

Michaël Rey, Tucker Carrington, Jr.

J. Chem. Phys. 161, 044102 (2024)

https://doi.org/10.1063/5.0219434

Published: July 2024

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

Includes: Supplementary data

Journal Articles

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

Robert Wodraszka, Tucker Carrington, Jr.

J. Chem. Phys. 160, 214121 (2024)

https://doi.org/10.1063/5.0214557

Published: June 2024

View article titled, 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

Journal Articles

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

Sangeeth Das Kallullathil, Tucker Carrington., Jr.

J. Chem. Phys. 158, 214102 (2023)

https://doi.org/10.1063/5.0149832

Published: June 2023

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

Journal Articles

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

Jesse Simmons, Tucker Carrington, Jr.

J. Chem. Phys. 158, 144115 (2023)

https://doi.org/10.1063/5.0146703

Published: April 2023

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

Journal Articles

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

Xiao-Gang Wang, Tucker Carrington, Jr.

J. Chem. Phys. 158, 084107 (2023)

https://doi.org/10.1063/5.0139586

Published: February 2023

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

Includes: Supplementary data

Journal Articles

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

Sangeeth Das Kallullathil, Tucker Carrington, Jr.

J. Chem. Phys. 155, 234105 (2021)

https://doi.org/10.1063/5.0075412

Published: December 2021

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

Journal Articles

Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH₄–H₂O

Xiao-Gang Wang, Tucker Carrington, Jr.

J. Chem. Phys. 154, 124112 (2021)

https://doi.org/10.1063/5.0044010

Published: March 2021

View article titled, Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O

Journal Articles

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

Robert Wodraszka, Tucker Carrington, Jr.

J. Chem. Phys. 154, 114107 (2021)

https://doi.org/10.1063/5.0046425

Published: March 2021

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

Journal Articles

A variational calculation of vibrational levels of vinyl radical

Xiao-Gang Wang, Tucker Carrington, Jr.

J. Chem. Phys. 152, 204311 (2020)

https://doi.org/10.1063/5.0007225

Published: May 2020

View article titled, A variational calculation of vibrational levels of vinyl radical

Includes: Supplementary data

Journal Articles

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

Robert Wodraszka, Tucker Carrington, Jr.

J. Chem. Phys. 152, 164117 (2020)

https://doi.org/10.1063/5.0006081

Published: April 2020

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

Journal Articles

Computational study of the ro-vibrational spectrum of CO–CO₂

Eduardo Castro-Juárez, Xiao-Gang Wang, Tucker Carrington, Jr., Ernesto Quintas-Sánchez, Richard Dawes

J. Chem. Phys. 151, 084307 (2019)

https://doi.org/10.1063/1.5119762

Published: August 2019

View article titled, Computational study of the ro-vibrational spectrum of CO–CO2

Journal Articles

Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH( Σ − 3 )–He, O₂( Σ g − 3 )–Ar, and O₂( Σ g − 3 )–He

Xiao-Gang Wang, Tucker Carrington, Jr.

J. Chem. Phys. 151, 054101 (2019)

https://doi.org/10.1063/1.5110873

Published: August 2019

View article titled, Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH( Σ − 3 )–He, O2( Σ g − 3 )–Ar, and O2( Σ g − 3 )–He

Includes: Supplementary data

Journal Articles

Using collocation and a hierarchical basis to solve the vibrational Schrödinger equation

Emil J. Zak, Tucker Carrington, Jr.

J. Chem. Phys. 150, 204108 (2019)

https://doi.org/10.1063/1.5096169

Published: May 2019

View article titled, Using collocation and a hierarchical basis to solve the vibrational Schrödinger equation

Journal Articles

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

Robert Wodraszka, Tucker Carrington, Jr.

J. Chem. Phys. 150, 154108 (2019)

https://doi.org/10.1063/1.5093317

Published: April 2019

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

Journal Articles

Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation

Sergei Manzhos, Tucker Carrington, Jr.

J. Chem. Phys. 149, 204105 (2018)

https://doi.org/10.1063/1.5052196

Published: November 2018

View article titled, Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation

Journal Articles

Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene

Phillip S. Thomas, Tucker Carrington, Jr., Jay Agarwal, Henry F. Schaefer, III

J. Chem. Phys. 149, 064108 (2018)

https://doi.org/10.1063/1.5039147

Published: August 2018

View article titled, Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene

Includes: Supplementary data

Journal Articles

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

Aditya Kamath, Rodrigo A. Vargas-Hernández, Roman V. Krems, Tucker Carrington, Jr., Sergei Manzhos

J. Chem. Phys. 148, 241702 (2018)

https://doi.org/10.1063/1.5003074

Published: March 2018

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

Includes: Supplementary data

Journal Articles

Computing energy levels of CH₄, CHD₃, CH₃D, and CH₃F with a direct product basis and coordinates based on the methyl subsystem

Zhiqiang Zhao, Jun Chen, Zhaojun Zhang, Dong H. Zhang, Xiao-Gang Wang, Tucker Carrington, Jr., Fabien Gatti

J. Chem. Phys. 148, 074113 (2018)

https://doi.org/10.1063/1.5019323

Published: February 2018

View article titled, Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem

Journal Articles

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

Xiao-Gang Wang, Tucker Carrington, Jr.

J. Chem. Phys. 148, 074108 (2018)

https://doi.org/10.1063/1.5020426

Published: February 2018

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

Includes: Supplementary data

Update search

NARROW

Format

Collections

Topics

Subjects

Journal

Article Type

Issue Section

Date

Availability

Using a basis of products of contracted intra-molecular and contracted inter-molecular functions to compute the rovibrational spectrum of H₂O–HF

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

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

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

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

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

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

Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH₄–H₂O

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

A variational calculation of vibrational levels of vinyl radical

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

Computational study of the ro-vibrational spectrum of CO–CO₂

Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH( Σ − 3 )–He, O₂( Σ g − 3 )–Ar, and O₂( Σ g − 3 )–He

Using collocation and a hierarchical basis to solve the vibrational Schrödinger equation

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 rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation

Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene

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

Computing energy levels of CH₄, CHD₃, CH₃D, and CH₃F with a direct product basis and coordinates based on the methyl subsystem

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

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Update search

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only