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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.

Evaristo Villaseco Arribas, Neepa Maitra, Federica Agostini

Version 1 posted 31 October 2023

305

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Theoretical and Computational Chemistry

Working Paper

Detailed Complementary Consistency: Wave Function Tells Particle How to Hop, Particle Tells Wave Function How to Collapse

Lei Huang, Zhecun Shi, Linjun Wang

Version 3 posted 13 June 2024

243

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Theoretical and Computational Chemistry

Working Paper

Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry

Braden Weight, Arkajit Mandal, Deping Hu, Pengfei Huo

Version 2 posted 27 June 2024

276

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Theoretical and Computational Chemistry

Working Paper

Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

Sharma Yamijala, Pengfei Huo

Version 1 posted 30 December 2020

329

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Theoretical and Computational Chemistry

Working Paper

Non-adiabatic Matsubara Dynamics and Non-adiabatic Ring Polymer Molecular Dynamics

Sutirtha N. Chowdhury, Pengfei Huo

Version 1 posted 30 December 2020

410

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Physical Chemistry

Working Paper

The Density Matrix via Few Dominant Observables: The Quantum Interference in the Isotope Effect for Atto-Pumped N2

Ksenia Komarova, Francoise Remacle, Raphael D. Levine

Version 1 posted 13 April 2021

377

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Theoretical and Computational Chemistry

Working Paper

Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems

Ksenia Komarova, Francoise Remacle, Raphael D. Levine

Version 1 posted 27 September 2021

273

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Deping Hu, Pengfei Huo

Version 1 posted 02 February 2023

243

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Theoretical and Computational Chemistry

Working Paper

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferre, Seunghoon Lee, Cheol Ho Choi

Version 1 posted 01 December 2022

156

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Physical Chemistry

Working Paper

Density matrix via few dominant observables for the ultrafast non-radiative decay in pyrazine

Ksenia Komarova

Version 1 posted 31 October 2022

94

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Refine Search

16 results in non-adiabatic dynamics in Keywords: non-adiabatic dynamics

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.

Detailed Complementary Consistency: Wave Function Tells Particle How to Hop, Particle Tells Wave Function How to Collapse

Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry

Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

Non-adiabatic Matsubara Dynamics and Non-adiabatic Ring Polymer Molecular Dynamics

The Density Matrix via Few Dominant Observables: The Quantum Interference in the Isotope Effect for Atto-Pumped N2

Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Density matrix via few dominant observables for the ultrafast non-radiative decay in pyrazine

16 results in Keywords: non-adiabatic dynamics