:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Roncero, Octavio, del Mazo-Sevillano, Pablo
Format:	Preprint
Published:	2024
Subjects:	Computational Physics Chemical Physics J.2
Online Access:	https://arxiv.org/abs/2412.10167
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Neural Network Potential Energy Surface for the low temperature Ring Polymer Molecular Dynamics of the H2CO + OH reaction
by: del Mazo-Sevillano, Pablo, et al.
Published: (2021)

Multistate Coupled Diabatic Neural Network potential for the quantum non-adiabatic Photofragmentation of CH$_2^+$
by: del Mazo-Sevillano, Pablo, et al.
Published: (2026)

Quantum study of the CH$_3^+$ photodissociation in full dimension Neural Networks potential energy surfaces
by: del Mazo-Sevillano, Pablo, et al.
Published: (2024)

Simultaneous imaging of vibrational, rotational, and electronic wave packet dynamics in a triatomic molecule
by: Lam, Huynh Van Sa, et al.
Published: (2024)

Inelastic H + H$^+_3$ Collision rates and their impact in the determination of the excitation temperature of H$^+_3$
by: Felix-Gonzalez, Daniel, et al.
Published: (2024)

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

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

Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe's method
by: Schrader, Simon Elias, et al.
Published: (2024)

Coherent spatial control of wave packet dynamics on quantum lattices
by: Tutunnikov, Ilia, et al.
Published: (2023)

Classification of electronic structures and state preparation for quantum computation of reaction chemistry
by: Mörchen, Maximilian, et al.
Published: (2024)

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

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

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

SpectraMatcher: A Python Program for Interactive Analysis and Peak Assignment of Vibronic Spectra
by: Langner, Johanna, et al.
Published: (2025)

Supplementary data of "The destruction of CH$^+$ with atomic hydrogen at low temperature understood: a non-adiabatic dynamical study"
by: Roncero, Octavio, et al.
Published: (2025)

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

Modeling the dynamics of quantum systems coupled to large dimensional baths using effective energy states
by: Attal, Loïse, et al.
Published: (2023)

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

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

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

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

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

NextGenPB: an analytically-enabled super resolution and local (de)refinement Poisson-Boltzmann Equation solver
by: Di Florio, Vincenzo, et al.
Published: (2025)

Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets
by: Schrader, Simon Elias, et al.
Published: (2024)

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

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

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

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

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

Simulation of the total energy of a triatomic silicon cluster in the first order of perturbation theory
by: Koshcheev, V. P., et al.
Published: (2025)

Thawed Gaussian wave packet dynamics: a critical assessment of three propagation schemes
by: Ryabinkin, Ilya G., et al.
Published: (2024)

Formation of ultracold triatomic molecules by electric microwave association
by: Shammout, Baraa, et al.
Published: (2025)

Simulating polaritonic ground states on noisy quantum devices
by: Hassan, Mohammad, et al.
Published: (2023)

Transferable excited-state dynamics enable screening of fluorescent protein chromophores
by: Barrett, Rhyan, et al.
Published: (2026)

Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theory
by: Pigeon, Thomas, et al.
Published: (2025)

Exponential speed-up in VQE molecular energy ranking with Sridhara-compressed Hamiltonians
by: Lima, Dennis, et al.
Published: (2025)

Fermi's golden rule rate expression for transitions due to nonadiabatic derivative couplings in the adiabatic basis
by: Jang, Seogjoo J., et al.
Published: (2024)

Ground and excited-state energies with analytic errors and short time evolution on a quantum computer
by: Stroschein, Timothy, et al.
Published: (2025)

Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
by: Shepard, Stuart, et al.
Published: (2025)

Towards a correct description of initial electronic coherence in nonadiabatic dynamics simulations
by: Mannouch, Jonathan R., et al.
Published: (2024)