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Theoretical study of the breakdown of the Born–Oppenheimer approximation in the Cl(²P) + D₂ (v = 0, j = 0 and 1) → DCl + D reaction

Ransheng Wang (王然生), Yin Huang (黄寅), Wentao Li (李文涛), Yongqing Li (李永庆)

J. Chem. Phys. 163, 024308 (2025)

https://doi.org/10.1063/5.0276801

Published: July 2025

View articletitled, Theoretical study of the breakdown of the Born–Oppenheimer approximation in the Cl(2P) + D2 (v = 0, j = 0 and 1) → DCl + D reaction

Journal Articles

Three Lagrangians for the complete-active space coupled-cluster method

Simen Kvaal

J. Chem. Phys. 158, 244113 (2023)

https://doi.org/10.1063/5.0148988

Published: June 2023

View articletitled, Three Lagrangians for the complete-active space coupled-cluster method

Journal Articles

Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

Gema Raposo-Hernández, Enrique Sánchez Marcos, Rafael R. Pappalardo, José M. Martínez

J. Chem. Phys. 158, 064110 (2023)

https://doi.org/10.1063/5.0135944

Published: February 2023

View articletitled, Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

Includes: Supplementary data

Journal Articles

ABC+D : A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality

Dongzheng Yang, Shijie Chai, Daiqian Xie, Hua Guo

J. Chem. Phys. 158, 054801 (2023)

https://doi.org/10.1063/5.0137628

Published: February 2023

View articletitled, ABC+D : A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality

Journal Articles

Adiabatic electronic flux in molecules and in condensed matter

Raffaele Resta

J. Chem. Phys. 156, 204118 (2022)

https://doi.org/10.1063/5.0087883

Published: May 2022

View articletitled, Adiabatic electronic flux in molecules and in condensed matter

Journal Articles

Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains

Patrick Gelß, Rupert Klein, Sebastian Matera, Burkhard Schmidt

J. Chem. Phys. 156, 024109 (2022)

https://doi.org/10.1063/5.0074948

Published: January 2022

View articletitled, Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains

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

Journal Articles

Simulation of photo-electron spectrum and electron scattering by dual time propagation

Luke Bhan, Cody Covington, Jason Rivas, Kálmán Varga

J. Chem. Phys. 154, 114110 (2021)

https://doi.org/10.1063/5.0045591

Published: March 2021

View articletitled, Simulation of photo-electron spectrum and electron scattering by dual time propagation

Journal Articles

Statistical quantum mechanical approach to diatom–diatom capture dynamics and application to ultracold KRb + KRb reaction

Dongzheng Yang, Jing Huang, Xixi Hu, Daiqian Xie, Hua Guo

J. Chem. Phys. 152, 241103 (2020)

https://doi.org/10.1063/5.0014805

Published: June 2020

View articletitled, Statistical quantum mechanical approach to diatom–diatom capture dynamics and application to ultracold KRb + KRb reaction

Includes: Supplementary data

Journal Articles

Calculating eigenvalues and eigenvectors of parameter-dependent Hamiltonians using an adaptative wave operator method

Arnaud Leclerc, Georges Jolicard

J. Chem. Phys. 152, 204107 (2020)

https://doi.org/10.1063/5.0008947

Published: May 2020

View articletitled, Calculating eigenvalues and eigenvectors of parameter-dependent Hamiltonians using an adaptative wave operator method

Journal Articles

Nuclear-electronic all-particle density matrix renormalization group

Andrea Muolo, Alberto Baiardi, Robin Feldmann, Markus Reiher

J. Chem. Phys. 152, 204103 (2020)

https://doi.org/10.1063/5.0007166

Published: May 2020

View articletitled, Nuclear-electronic all-particle density matrix renormalization group

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

Journal Articles

Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy

Niels Kristian Madsen, Mads Bøttger Hansen, Graham A. Worth, Ove Christiansen

J. Chem. Phys. 152, 084101 (2020)

https://doi.org/10.1063/1.5142459

Published: February 2020

View articletitled, Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy

Includes: Supplementary data

Journal Articles

Non-adiabatic mass-correction functions and rovibrational states of ⁴ He 2 + ( X 2 Σ u + )

Edit Mátyus

J. Chem. Phys. 149, 194112 (2018)

https://doi.org/10.1063/1.5050403

Published: November 2018

View articletitled, Non-adiabatic mass-correction functions and rovibrational states of 4 He 2 + ( X 2 Σ u + )

Includes: Supplementary data

Journal Articles

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

Robert Wodraszka, Tucker Carrington, Jr.

J. Chem. Phys. 146, 194105 (2017)

https://doi.org/10.1063/1.4983281

Published: May 2017

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

Journal Articles

Molecular resonances by removing complex absorbing potentials via Padé; Application to CO⁻ and N 2 −

Arie Landau, Nimrod Moiseyev

J. Chem. Phys. 145, 164111 (2016)

https://doi.org/10.1063/1.4965887

Published: October 2016

View articletitled, Molecular resonances by removing complex absorbing potentials via Padé; Application to CO− and N 2 −

Includes: Supplementary data

Journal Articles

Time dependent semiclassical tunneling through one dimensional barriers using only real valued trajectories

Michael F. Herman

J. Chem. Phys. 143, 164110 (2015)

https://doi.org/10.1063/1.4934510

Published: October 2015

View articletitled, Time dependent semiclassical tunneling through one dimensional barriers using only real valued trajectories

Journal Articles

The von Neumann basis in non-Cartesian coordinates: Application to floppy triatomic molecules

Asaf Shimshovitz, Zlatko Bačić, David J. Tannor

J. Chem. Phys. 141, 234106 (2014)

https://doi.org/10.1063/1.4902553

Published: December 2014

View articletitled, The von Neumann basis in non-Cartesian coordinates: Application to floppy triatomic molecules

Journal Articles

Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices

Arnaud Leclerc, Tucker Carrington

J. Chem. Phys. 140, 174111 (2014)

https://doi.org/10.1063/1.4871981

Published: May 2014

View articletitled, Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices

Journal Articles

The exact wavefunction factorization of a vibronic coupling system

Ying-Chih Chiang, Shachar Klaiman, Frank Otto, Lorenz S. Cederbaum

J. Chem. Phys. 140, 054104 (2014)

https://doi.org/10.1063/1.4863315

Published: February 2014

View articletitled, The exact wavefunction factorization of a vibronic coupling system

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Theoretical study of the breakdown of the Born–Oppenheimer approximation in the Cl(²P) + D₂ (v = 0, j = 0 and 1) → DCl + D reaction

Three Lagrangians for the complete-active space coupled-cluster method

Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

ABC+D : A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality

Adiabatic electronic flux in molecules and in condensed matter

Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains

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

Simulation of photo-electron spectrum and electron scattering by dual time propagation

Statistical quantum mechanical approach to diatom–diatom capture dynamics and application to ultracold KRb + KRb reaction

Calculating eigenvalues and eigenvectors of parameter-dependent Hamiltonians using an adaptative wave operator method

Nuclear-electronic all-particle density matrix renormalization group

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

Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy

Non-adiabatic mass-correction functions and rovibrational states of ⁴ He 2 + ( X 2 Σ u + )

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

Molecular resonances by removing complex absorbing potentials via Padé; Application to CO⁻ and N 2 −

Time dependent semiclassical tunneling through one dimensional barriers using only real valued trajectories

The von Neumann basis in non-Cartesian coordinates: Application to floppy triatomic molecules

Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices

The exact wavefunction factorization of a vibronic coupling system

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