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A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

The Journal of chemical physics, 2008-04, Vol.128 (16), p.164116-164116

Manthe, Uwe

2008

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The multi-configurational time-dependent Hartree approach revisited

The Journal of chemical physics, 2015-06, Vol.142 (24), p.244109-244109

Manthe, Uwe

2015

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Wavepacket dynamics and the multi-configurational time-dependent Hartree approach

Journal of physics. Condensed matter, 2017-06, Vol.29 (25), p.253001-253001

Manthe, Uwe

2017

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Neural network based coupled diabatic potential energy surfaces for reactive scattering

The Journal of chemical physics, 2017-08, Vol.147 (8), p.084105-084105

2017

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A non-hierarchical correlation discrete variable representation

The Journal of chemical physics, 2022-04, Vol.156 (13), p.134107-134107

2022

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The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation

The Journal of chemical physics, 2020-01, Vol.152 (3), p.034101-034101

2020

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Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation

The Journal of chemical physics, 2021-05, Vol.154 (19), p.194108-194108

2021

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Non-adiabatic transitions in the reaction of fluorine with methane

The Journal of chemical physics, 2020-06, Vol.152 (23), p.231102-231102

2020

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Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach

The Journal of chemical physics, 2021-03, Vol.154 (10), p.104115-104115

2021

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The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction

The Journal of chemical physics, 2014-11, Vol.141 (17), p.174313-174313

2014

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Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach

The Journal of chemical physics, 2024-01, Vol.160 (3)

2024

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On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions

The Journal of chemical physics, 2017-02, Vol.146 (6), p.064117-064117

2017

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Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 → HX + CH3 reactions: General theory and application for X(P) = F(2P)

The Journal of chemical physics, 2019-02, Vol.150 (6), p.064102-064102

2019

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A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations

The Journal of chemical physics, 2023-06, Vol.158 (24), p.244103

2023

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Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064309-064309

2015

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Counter-propagating wave packets in the quantum transition state approach to reactive scattering

The Journal of chemical physics, 2019-05, Vol.150 (18), p.184103-184103

2019

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Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3

The Journal of chemical physics, 2017-12, Vol.147 (24), p.241104-241104

2017

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Non-adiabatic effects in F + CHD3 reactive scattering

The Journal of chemical physics, 2017-06, Vol.146 (21), p.214117-214117

2017

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Correlation functions for fully or partially state-resolved reactive scattering calculations

The Journal of chemical physics, 2014-06, Vol.140 (24), p.244113-244113

2014

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Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 → HX + CH3 reactions: Neural network potentials for X = Cl

The Journal of chemical physics, 2019-06, Vol.150 (24), p.244115-244115

2019

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Full-dimensional quantum dynamics calculations for H + CHD3 → H2 + CD3: The effect of multiple vibrational excitations

The Journal of chemical physics, 2018-06, Vol.148 (22), p.224303-224303

2018

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Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction

The Journal of chemical physics, 2016-05, Vol.144 (17), p.171101-171101

2016

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Vibronic coupling in the F·CH4 prereactive complex

The Journal of chemical physics, 2019-09, Vol.151 (10)

2019

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S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering

The Journal of chemical physics, 2016-05, Vol.144 (20), p.204119-204119

2016

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QuTree: A tree tensor network package

The Journal of chemical physics, 2024-03, Vol.160 (11)

2024

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A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

The multi-configurational time-dependent Hartree approach revisited

Wavepacket dynamics and the multi-configurational time-dependent Hartree approach

Neural network based coupled diabatic potential energy surfaces for reactive scattering

A non-hierarchical correlation discrete variable representation

The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation

Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation

Non-adiabatic transitions in the reaction of fluorine with methane

Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach

The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction

Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach

On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions

Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 → HX + CH3 reactions: General theory and application for X(P) = F(2P)

A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES

Counter-propagating wave packets in the quantum transition state approach to reactive scattering

Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3

Non-adiabatic effects in F + CHD3 reactive scattering

Correlation functions for fully or partially state-resolved reactive scattering calculations

Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 → HX + CH3 reactions: Neural network potentials for X = Cl

Full-dimensional quantum dynamics calculations for H + CHD3 → H2 + CD3: The effect of multiple vibrational excitations

Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction

Vibronic coupling in the F·CH4 prereactive complex

S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering

QuTree: A tree tensor network package

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