Copertina

Towards a correct description of initial electronic coherence in nonadiabatic dynamics simulations

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Mannouch, Jonathan R., Kelly, Aaron
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping
di: Mannouch, Jonathan R., et al.
Pubblicazione: (2024)

A MASH simulation of the photoexcited dynamics of cyclobutanone
di: Lawrence, Joseph E., et al.
Pubblicazione: (2024)

Best practices for nonadiabatic molecular dynamics simulations
di: Prlj, Antonio, et al.
Pubblicazione: (2025)

Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers
di: Li, Jingjing, et al.
Pubblicazione: (2025)

A Size-Consistent Multi-State Mapping Approach to Surface Hopping
di: Lawrence, Joseph E., et al.
Pubblicazione: (2024)

Broadband impulsive stimulated Raman spectroscopy reveals electronic state-specific vibronic coupling and vibrational coherence transfer through nonadiabatic electronic coupling
di: Kaur, Ramandeep, et al.
Pubblicazione: (2026)

How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E$+$$σ$) dynamics
di: Chen, Jingqi, et al.
Pubblicazione: (2024)

Manipulating nonadiabatic dynamics by plasmonic nanocavity
di: Wang, Yu, et al.
Pubblicazione: (2025)

On the electronic path integral normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamics
di: Cook, Lauren E., et al.
Pubblicazione: (2025)

Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
di: Kjønstad, Eirik F., et al.
Pubblicazione: (2024)

Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocycles
di: Hernández-Rodríguez, Javier, et al.
Pubblicazione: (2026)

Time-reversible implementation of MASH for efficient nonadiabatic molecular dynamics
di: Geuther, J. Amira, et al.
Pubblicazione: (2024)

Impact of dipole self-energy on cavity-induced nonadiabatic dynamics
di: Fábri, Csaba, et al.
Pubblicazione: (2024)

Including photoexcitation explicitly in trajectory-based nonadiabatic dynamics at no cost
di: Janoš, Jiří, et al.
Pubblicazione: (2024)

Automated selection of nuclear coordinates for reduced dimensionality nonadiabatic dynamics
di: Delmas, Vincent, et al.
Pubblicazione: (2025)

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?
di: Choi, Seonghoon, et al.
Pubblicazione: (2020)

Koopmon trajectories in nonadiabatic quantum-classical dynamics
di: Bauer, Werner, et al.
Pubblicazione: (2023)

Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
di: Atalar, Kemal, et al.
Pubblicazione: (2024)

Quantum coherence in molecular dynamics induced by inelastic free electron scattering
di: Kumar, Akshay, et al.
Pubblicazione: (2022)

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
di: Choi, Seonghoon, et al.
Pubblicazione: (2019)

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
di: Roulet, Julien, et al.
Pubblicazione: (2019)

On decoherence in surface hopping: the nonadiabaticity threshold
di: Runeson, Johan E.
Pubblicazione: (2025)

Exponential convergence of the local diabatic representation for nonadiabatic models
di: Sha, Mo, et al.
Pubblicazione: (2025)

Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
di: Scheidegger, Alan, et al.
Pubblicazione: (2021)

Integrals for relativistic nonadiabatic energies of H$_2$ in exponential basis
di: Pachucki, Krzysztof, et al.
Pubblicazione: (2024)

Two-colour coherent control of nuclear and electron dynamics in photoionization of molecular hydrogen with FEL pulses
di: Holzmeier, Fabian, et al.
Pubblicazione: (2026)

Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
di: Tiefenbacher, Maximilian X., et al.
Pubblicazione: (2025)

Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
di: Kelly, Joseph, et al.
Pubblicazione: (2025)

Computing linear optical spectra in the presence of nonadiabatic effects on Graphics Processing Units using molecular dynamics and tensor-network approaches
di: Lambertson, Evan, et al.
Pubblicazione: (2024)

The photodissociation dynamics and ultrafast electron diffraction image of cyclobutanone from the surface hopping dynamics simulation
di: Peng, Jiawei, et al.
Pubblicazione: (2024)

Semiclassical Dynamics in Wigner Phase Space II : nonadiabatic Hybrid Wigner Dynamics
di: Malpathak, Shreyas, et al.
Pubblicazione: (2024)

Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer model
di: Bruschi, Matteo, et al.
Pubblicazione: (2025)

Quantum coherence in dissociative electron attachment: isotope effect
di: Swain, Suvasis, et al.
Pubblicazione: (2024)

How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
di: Zope, Rajendra R., et al.
Pubblicazione: (2024)

MADWAVE3: a quantum time dependent wave packet code for nonadiabatic state-to-state reaction dynamics of triatomic systems
di: Roncero, Octavio, et al.
Pubblicazione: (2024)

Effective core potentials as a pathway to self-interaction error correction: a proof-of-concept study on one-electron systems
di: Lonsdale, Dale R., et al.
Pubblicazione: (2024)

Vibrational coherences in half-broadband 2D electronic spectroscopy: spectral filtering to identify excited state displacements
di: Green, Dale, et al.
Pubblicazione: (2024)

Full symmetry-breaking of electronic and nuclear dynamics for low attosecond resolution of electronic chirality
di: Xu, Tianlv, et al.
Pubblicazione: (2026)

Quantum-centric strong and dynamical electron correlation: A resource-efficient second-order $N$-electron valence perturbation theory formulation for near-term quantum devices
di: Fitzpatrick, Aaron, et al.
Pubblicazione: (2024)

Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
di: Lieberherr, Annina Z., et al.
Pubblicazione: (2025)