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Theoretical and Computational Chemistry

Working Paper

On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

Deping Hu, Yu Xie, Jiawei Peng, Zhenggang Lan

Version 2 posted 15 April 2021

615

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Theoretical and Computational Chemistry

Working Paper

Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses

Sebastian Mai, Leticia Gonzalez

Version 1 posted 30 September 2019

636

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1

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Theoretical and Computational Chemistry

Working Paper

Branching Corrected Mean Field Method for Nonadiabatic Dynamics

Jiabo Xu, Linjun Wang

Version 1 posted 19 August 2020

388

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Theoretical and Computational Chemistry

Working Paper

SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm

Eduarda Sangiogo Gil, Markus Oppel, Jakob S. Kottmann, Leticia González

Version 1 posted 29 July 2024

406

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Theoretical and Computational Chemistry

Working Paper

GPU-Accelerated On-the-fly Nonadiabatic Semiclassical Dynamics

Christopher Myers, Ken Miyazaki, Thomas Trepl, Christine Isborn, Nandini Ananth

Version 1 posted 09 July 2024

157

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Theoretical and Computational Chemistry

Working Paper

Ultrafast Dynamics of Diketopyrrolopyrrole (DPP) Dimers

Ali Al-Jaaidi, Josene M. Toldo, Mario Barbatti

Version 1 posted 17 October 2024

94

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Theoretical and Computational Chemistry

Working Paper

Assessing Nonadiabatic Dynamics Methods in Long Timescales

SAIKAT MUKHERJEE, Yorick Lassmann, Rafael S. Mattos, Baptiste Demoulin, Basile F. E. Curchod, Mario Barbatti

Version 1 posted 30 September 2024

187

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Theoretical and Computational Chemistry

Working Paper

Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model

Eduarda Sangiogo Gil, Andrea Giustini, Davide Accomasso, Giovanni Granucci

Version 1 posted 09 July 2024

225

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Theoretical and Computational Chemistry

Working Paper

How Sophisticated Are Neural Networks Needed to Predict Long-Term Nonadiabatic Dynamics?

Hao Zeng, Yitian Kou, Xiang Sun

Version 1 posted 20 September 2024

63

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Theoretical and Computational Chemistry

Working Paper

Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics

Eduarda Sangiogo Gil, David Lauvergnat, Federica Agostini

Version 2 posted 21 June 2024

279

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28 results in nonadiabatic dynamics in Keywords: nonadiabatic dynamics

On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses

Branching Corrected Mean Field Method for Nonadiabatic Dynamics

SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm

GPU-Accelerated On-the-fly Nonadiabatic Semiclassical Dynamics

Ultrafast Dynamics of Diketopyrrolopyrrole (DPP) Dimers

Assessing Nonadiabatic Dynamics Methods in Long Timescales

Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model

How Sophisticated Are Neural Networks Needed to Predict Long-Term Nonadiabatic Dynamics?

Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics

28 results in Keywords: nonadiabatic dynamics