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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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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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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

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

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

Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics

Ziying Cao, Joshua Kretchmer

Version 1 posted 14 June 2024

119

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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

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method

Simon Neville, Michael Schuurman

Version 1 posted 09 April 2024

159

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Physical Chemistry

Working Paper

Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy

Nanna Holmgaard List, Adrian L. Dempwolff, Andreas Dreuw, Patrick Norman, Todd J. Martínez

Version 1 posted 19 February 2020

592

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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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16 results in Non-adiabatic Dynamics in Keywords: Non-adiabatic Dynamics

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

Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

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

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

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

Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics

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

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method

Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy

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

16 results in Keywords: Non-adiabatic Dynamics