Ehrenfest dynamics accelerated with SPEED
Fuente:
arXiv
Saved in:
| Main Authors: | Scheidegger, Alan, Vaníček, Jiří J. L. |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?
by: Scheidegger, Alan, et al.
Published: (2025)
by: Scheidegger, Alan, et al.
Published: (2025)
Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation
by: Vaníček, Jiří J. L.
Published: (2023)
by: Vaníček, Jiří J. L.
Published: (2023)
Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
by: Scheidegger, Alan, et al.
Published: (2021)
by: Scheidegger, Alan, et al.
Published: (2021)
Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics
by: Zhang, Zhan Tong, et al.
Published: (2024)
by: Zhang, Zhan Tong, et al.
Published: (2024)
Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
by: Choi, Seonghoon, et al.
Published: (2019)
by: Choi, Seonghoon, et al.
Published: (2019)
How to find molecules with long-lasting charge migration?
by: Scheidegger, Alan, et al.
Published: (2023)
by: Scheidegger, Alan, et al.
Published: (2023)
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)
by: Choi, Seonghoon, et al.
Published: (2020)
On the single-Hessian Gaussian wavepacket dynamics
by: Barbiero, Davide, et al.
Published: (2026)
by: Barbiero, Davide, et al.
Published: (2026)
Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics
by: Begušić, Tomislav, et al.
Published: (2021)
by: Begušić, Tomislav, et al.
Published: (2021)
Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics
by: Zhang, Zhan Tong, et al.
Published: (2023)
by: Zhang, Zhan Tong, et al.
Published: (2023)
Vibronic spectra at nonzero temperatures from Herman-Kluk coherence thermofield dynamics
by: Kröninger, Fabian, et al.
Published: (2025)
by: Kröninger, Fabian, et al.
Published: (2025)
Capturing anharmonic effects in single vibronic level fluorescence spectra using local harmonic Hagedorn wavepacket dynamics
by: Zhang, Zhan Tong, et al.
Published: (2024)
by: Zhang, Zhan Tong, et al.
Published: (2024)
Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
by: Roulet, Julien, et al.
Published: (2019)
by: Roulet, Julien, et al.
Published: (2019)
Simulating Molecular Single Vibronic Level Fluorescence Spectra with ab initio Hagedorn Wavepacket Dynamics
by: Zhang, Zhan Tong, et al.
Published: (2024)
by: Zhang, Zhan Tong, et al.
Published: (2024)
On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
by: Begušić, Tomislav, et al.
Published: (2020)
by: Begušić, Tomislav, et al.
Published: (2020)
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
by: Begušić, Tomislav, et al.
Published: (2020)
by: Begušić, Tomislav, et al.
Published: (2020)
Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory
by: Roulet, Julien, et al.
Published: (2020)
by: Roulet, Julien, et al.
Published: (2020)
Accelerating equilibrium isotope effect calculations: II. Stochastic implementation of direct estimators
by: Karandashev, Konstantin, et al.
Published: (2019)
by: Karandashev, Konstantin, et al.
Published: (2019)
An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation
by: Roulet, Julien, et al.
Published: (2021)
by: Roulet, Julien, et al.
Published: (2021)
On Hagedorn wavepackets associated with different Gaussians
by: Vaníček, Jiří J. L., et al.
Published: (2024)
by: Vaníček, Jiří J. L., et al.
Published: (2024)
How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E$+$$σ$) dynamics
by: Chen, Jingqi, et al.
Published: (2024)
by: Chen, Jingqi, et al.
Published: (2024)
Single-Hessian thawed Gaussian approximation: The missing rung on the ladder
by: Begušić, Tomislav, et al.
Published: (2019)
by: Begušić, Tomislav, et al.
Published: (2019)
Refined approach to cellularization: going from Heller's thawed Gaussian approximation to the Herman--Kluk propagator
by: Antipov, Sergey V., et al.
Published: (2025)
by: Antipov, Sergey V., et al.
Published: (2025)
On-the-Fly Ab Initio Hagedorn Wavepacket Dynamics: Single Vibronic Level Fluorescence Spectra of Difluorocarbene
by: Zhang, Zhan Tong, et al.
Published: (2024)
by: Zhang, Zhan Tong, et al.
Published: (2024)
Sampling strategies for the Herman-Kluk propagator of the wavefunction
by: Kröninger, Fabian, et al.
Published: (2022)
by: Kröninger, Fabian, et al.
Published: (2022)
Ehrenfest Dynamics with Spontaneous Localization
by: Tomaz, Anderson A., et al.
Published: (2025)
by: Tomaz, Anderson A., et al.
Published: (2025)
Hierarchical Equations of Motion Solved with the Multiconfigurational Ehrenfest Ansatz
by: Shi, Zhecun, et al.
Published: (2025)
by: Shi, Zhecun, et al.
Published: (2025)
Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?
by: Scheidegger, Alan, et al.
Published: (2024)
by: Scheidegger, Alan, et al.
Published: (2024)
Isotope effects in the electronic spectra of ammonia from ab initio semiclassical dynamics
by: Klētnieks, Ēriks, et al.
Published: (2023)
by: Klētnieks, Ēriks, et al.
Published: (2023)
Focused Sampling for Low-Cost and Accurate Ehrenfest Modeling of Cavity Quantum Electrodynamics
by: Hsieh, Ming-Hsiu, et al.
Published: (2025)
by: Hsieh, Ming-Hsiu, et al.
Published: (2025)
Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules
by: Golubev, Nikolay V., et al.
Published: (2022)
by: Golubev, Nikolay V., et al.
Published: (2022)
Nonadiabatic Field on Quantum Phase Space: A Century after Ehrenfest
by: Wu, Baihua, et al.
Published: (2024)
by: Wu, Baihua, et al.
Published: (2024)
Phenomenological Ehrenfest Dynamics with Topological and Geometric Phase Effects and the curious case of Elliptical intersection
by: Sharma, Dhruv
Published: (2025)
by: Sharma, Dhruv
Published: (2025)
Semiclassical Approach to Photophysics Beyond Kasha's Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene
by: Prlj, Antonio, et al.
Published: (2020)
by: Prlj, Antonio, et al.
Published: (2020)
Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation
by: Bond, Liam J., et al.
Published: (2024)
by: Bond, Liam J., et al.
Published: (2024)
Ultrafast excitonic dynamics in DNA: Bridging correlated quantum dynamics and sequence dependence
by: Herb, D., et al.
Published: (2024)
by: Herb, D., et al.
Published: (2024)
GPU acceleration of ab initio simulations of large-scale identical particles based on path integral molecular dynamics
by: Xiong, Yunuo
Published: (2024)
by: Xiong, Yunuo
Published: (2024)
Variational quantum algorithm for non-Markovian quantum dynamics
by: Walters, Peter L., et al.
Published: (2024)
by: Walters, Peter L., et al.
Published: (2024)
Exact decomposition of non-Markovian dynamics in open quantum systems
by: Ivanchenkoa, Mariia, et al.
Published: (2024)
by: Ivanchenkoa, Mariia, et al.
Published: (2024)
Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework
by: Wu, Xiaojie, et al.
Published: (2024)
by: Wu, Xiaojie, et al.
Published: (2024)
Similar Items
-
Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?
by: Scheidegger, Alan, et al.
Published: (2025) -
Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation
by: Vaníček, Jiří J. L.
Published: (2023) -
Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
by: Scheidegger, Alan, et al.
Published: (2021) -
Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics
by: Zhang, Zhan Tong, et al.
Published: (2024) -
Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
by: Choi, Seonghoon, et al.
Published: (2019)