Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?
Fuente:
arXiv
Guardado en:
| Autores principales: | Scheidegger, Alan, Vaníček, Jiří J. L. |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Ehrenfest dynamics accelerated with SPEED
por: Scheidegger, Alan, et al.
Publicado: (2025)
por: Scheidegger, Alan, et al.
Publicado: (2025)
Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?
por: Choi, Seonghoon, et al.
Publicado: (2020)
por: Choi, Seonghoon, et al.
Publicado: (2020)
On the single-Hessian Gaussian wavepacket dynamics
por: Barbiero, Davide, et al.
Publicado: (2026)
por: Barbiero, Davide, et al.
Publicado: (2026)
Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation
por: Vaníček, Jiří J. L.
Publicado: (2023)
por: Vaníček, Jiří J. L.
Publicado: (2023)
Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics
por: Begušić, Tomislav, et al.
Publicado: (2021)
por: Begušić, Tomislav, et al.
Publicado: (2021)
Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
por: Scheidegger, Alan, et al.
Publicado: (2021)
por: Scheidegger, Alan, et al.
Publicado: (2021)
Capturing anharmonic effects in single vibronic level fluorescence spectra using local harmonic Hagedorn wavepacket dynamics
por: Zhang, Zhan Tong, et al.
Publicado: (2024)
por: Zhang, Zhan Tong, et al.
Publicado: (2024)
On Hagedorn wavepackets associated with different Gaussians
por: Vaníček, Jiří J. L., et al.
Publicado: (2024)
por: Vaníček, Jiří J. L., et al.
Publicado: (2024)
Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics
por: Zhang, Zhan Tong, et al.
Publicado: (2024)
por: Zhang, Zhan Tong, et al.
Publicado: (2024)
Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
por: Choi, Seonghoon, et al.
Publicado: (2019)
por: Choi, Seonghoon, et al.
Publicado: (2019)
Exploring exact-factorization-based trajectories for low-energy dynamics near a conical intersection
por: Ibele, Lea M., et al.
Publicado: (2024)
por: Ibele, Lea M., et al.
Publicado: (2024)
How to find molecules with long-lasting charge migration?
por: Scheidegger, Alan, et al.
Publicado: (2023)
por: Scheidegger, Alan, et al.
Publicado: (2023)
Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics
por: Zhang, Zhan Tong, et al.
Publicado: (2023)
por: Zhang, Zhan Tong, et al.
Publicado: (2023)
Single-Hessian thawed Gaussian approximation: The missing rung on the ladder
por: Begušić, Tomislav, et al.
Publicado: (2019)
por: Begušić, Tomislav, et al.
Publicado: (2019)
Vibronic spectra at nonzero temperatures from Herman-Kluk coherence thermofield dynamics
por: Kröninger, Fabian, et al.
Publicado: (2025)
por: Kröninger, Fabian, et al.
Publicado: (2025)
Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
por: Roulet, Julien, et al.
Publicado: (2019)
por: Roulet, Julien, et al.
Publicado: (2019)
Refined approach to cellularization: going from Heller's thawed Gaussian approximation to the Herman--Kluk propagator
por: Antipov, Sergey V., et al.
Publicado: (2025)
por: Antipov, Sergey V., et al.
Publicado: (2025)
Simulating Molecular Single Vibronic Level Fluorescence Spectra with ab initio Hagedorn Wavepacket Dynamics
por: Zhang, Zhan Tong, et al.
Publicado: (2024)
por: Zhang, Zhan Tong, et al.
Publicado: (2024)
On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
por: Begušić, Tomislav, et al.
Publicado: (2020)
por: Begušić, Tomislav, et al.
Publicado: (2020)
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
por: Begušić, Tomislav, et al.
Publicado: (2020)
por: Begušić, Tomislav, et al.
Publicado: (2020)
Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory
por: Roulet, Julien, et al.
Publicado: (2020)
por: Roulet, Julien, et al.
Publicado: (2020)
Accelerating equilibrium isotope effect calculations: II. Stochastic implementation of direct estimators
por: Karandashev, Konstantin, et al.
Publicado: (2019)
por: Karandashev, Konstantin, et al.
Publicado: (2019)
An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation
por: Roulet, Julien, et al.
Publicado: (2021)
por: Roulet, Julien, et al.
Publicado: (2021)
How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E$+$$σ$) dynamics
por: Chen, Jingqi, et al.
Publicado: (2024)
por: Chen, Jingqi, et al.
Publicado: (2024)
Thawed Gaussian wavepacket dynamics with $Δ$-machine learned potentials
por: Gherib, Rami, et al.
Publicado: (2024)
por: Gherib, Rami, et al.
Publicado: (2024)
Nonadiabatic conical intersection dynamics in the local diabatic representation with Strang splitting and Fourier basis
por: Gu, Bing
Publicado: (2023)
por: Gu, Bing
Publicado: (2023)
On-the-Fly Ab Initio Hagedorn Wavepacket Dynamics: Single Vibronic Level Fluorescence Spectra of Difluorocarbene
por: Zhang, Zhan Tong, et al.
Publicado: (2024)
por: Zhang, Zhan Tong, et al.
Publicado: (2024)
A hybrid quantum algorithm to detect conical intersections
por: Koridon, Emiel, et al.
Publicado: (2023)
por: Koridon, Emiel, et al.
Publicado: (2023)
Sampling strategies for the Herman-Kluk propagator of the wavefunction
por: Kröninger, Fabian, et al.
Publicado: (2022)
por: Kröninger, Fabian, et al.
Publicado: (2022)
Characterizing conical intersections of nucleobases on quantum computers
por: Wang, Yuchen, et al.
Publicado: (2024)
por: Wang, Yuchen, et al.
Publicado: (2024)
Thawed Gaussian wave packet dynamics: a critical assessment of three propagation schemes
por: Ryabinkin, Ilya G., et al.
Publicado: (2024)
por: Ryabinkin, Ilya G., et al.
Publicado: (2024)
Ehrenfest Dynamics with Spontaneous Localization
por: Tomaz, Anderson A., et al.
Publicado: (2025)
por: Tomaz, Anderson A., et al.
Publicado: (2025)
Phenomenological Ehrenfest Dynamics with Topological and Geometric Phase Effects and the curious case of Elliptical intersection
por: Sharma, Dhruv
Publicado: (2025)
por: Sharma, Dhruv
Publicado: (2025)
Hierarchical Equations of Motion Solved with the Multiconfigurational Ehrenfest Ansatz
por: Shi, Zhecun, et al.
Publicado: (2025)
por: Shi, Zhecun, et al.
Publicado: (2025)
Variational Adaptive Gaussian Decomposition: Scalable Quadrature-Free Time-Sliced Thawed Gaussian Dynamics
por: Sharma, Rahul, et al.
Publicado: (2026)
por: Sharma, Rahul, et al.
Publicado: (2026)
Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?
por: Scheidegger, Alan, et al.
Publicado: (2024)
por: Scheidegger, Alan, et al.
Publicado: (2024)
Isotope effects in the electronic spectra of ammonia from ab initio semiclassical dynamics
por: Klētnieks, Ēriks, et al.
Publicado: (2023)
por: Klētnieks, Ēriks, et al.
Publicado: (2023)
Focused Sampling for Low-Cost and Accurate Ehrenfest Modeling of Cavity Quantum Electrodynamics
por: Hsieh, Ming-Hsiu, et al.
Publicado: (2025)
por: Hsieh, Ming-Hsiu, et al.
Publicado: (2025)
Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation
por: Bond, Liam J., et al.
Publicado: (2024)
por: Bond, Liam J., et al.
Publicado: (2024)
Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
por: Lieberherr, Annina Z., et al.
Publicado: (2025)
por: Lieberherr, Annina Z., et al.
Publicado: (2025)
Ejemplares similares
-
Ehrenfest dynamics accelerated with SPEED
por: Scheidegger, Alan, et al.
Publicado: (2025) -
Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?
por: Choi, Seonghoon, et al.
Publicado: (2020) -
On the single-Hessian Gaussian wavepacket dynamics
por: Barbiero, Davide, et al.
Publicado: (2026) -
Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation
por: Vaníček, Jiří J. L.
Publicado: (2023) -
Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics
por: Begušić, Tomislav, et al.
Publicado: (2021)