On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
Fuente:
arXiv
Saved in:
| Main Authors: | Begušić, Tomislav, Vaníček, Jiří |
|---|---|
| Format: | Preprint |
| Published: |
2020
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
On the single-Hessian Gaussian wavepacket dynamics
by: Barbiero, Davide, et al.
Published: (2026)
by: Barbiero, Davide, et al.
Published: (2026)
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)
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)
2500 vibronic eigenstates of the NO$_3$ radical
by: Larsson, Henrik R., et al.
Published: (2024)
by: Larsson, Henrik R., et al.
Published: (2024)
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)
Ehrenfest dynamics accelerated with SPEED
by: Scheidegger, Alan, et al.
Published: (2025)
by: Scheidegger, Alan, et al.
Published: (2025)
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)
Sampling strategies for the Herman-Kluk propagator of the wavefunction
by: Kröninger, Fabian, et al.
Published: (2022)
by: Kröninger, Fabian, et al.
Published: (2022)
Bridging chemistry and Gaussian boson sampling: A photonic hierarchy of approximations for molecular vibronic spectra
by: Eickmann, Jan-Lucas, et al.
Published: (2025)
by: Eickmann, Jan-Lucas, et al.
Published: (2025)
Neural network backflow for ab-initio quantum chemistry
by: Liu, An-Jun, et al.
Published: (2024)
by: Liu, An-Jun, et al.
Published: (2024)
Dissipative ground state preparation in ab initio electronic structure theory
by: Li, Hao-En, et al.
Published: (2024)
by: Li, Hao-En, et al.
Published: (2024)
Bayesian perspectives for quantum states and application to ab initio quantum chemistry
by: Rath, Yannic, et al.
Published: (2025)
by: Rath, Yannic, et al.
Published: (2025)
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)
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)
Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles
by: Dornheim, Tobias, et al.
Published: (2025)
by: Dornheim, Tobias, et al.
Published: (2025)
Direct free energy calculation from ab initio path integral Monte Carlo simulations of warm dense matter
by: Dornheim, Tobias, et al.
Published: (2024)
by: Dornheim, Tobias, et al.
Published: (2024)
Efficient optimization of neural network backflow for ab-initio quantum chemistry
by: Liu, An-Jun, et al.
Published: (2025)
by: Liu, An-Jun, et al.
Published: (2025)
Feshbach Resonances in Cold Collisions: Benchmarking State of the Art ab initio Potential Energy Surfaces
by: Horn, Karl P., et al.
Published: (2024)
by: Horn, Karl P., et al.
Published: (2024)
Quantized Embedding Approaches for Collective Strong Coupling -- Connecting ab initio and macroscopic QED to Simple Models in Polaritonics
by: Lindel, Frieder, et al.
Published: (2024)
by: Lindel, Frieder, et al.
Published: (2024)
Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfaces
by: Ji, Xinwei, et al.
Published: (2026)
by: Ji, Xinwei, et al.
Published: (2026)
Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
by: Sunaga, Ayaki, et al.
Published: (2025)
by: Sunaga, Ayaki, et al.
Published: (2025)
Time evolution of natural orbitals in ab initio molecular dynamics
by: Santamaría, Alejandro Rivero, et al.
Published: (2023)
by: Santamaría, Alejandro Rivero, et al.
Published: (2023)
Fault-tolerant quantum simulation of the Pauli-Breit Hamiltonian for ab initio hybrid quantum-classical molecular design with applications to photodynamic therapy
by: Zak, Emil
Published: (2026)
by: Zak, Emil
Published: (2026)
Similar Items
-
On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
by: Begušić, Tomislav, et al.
Published: (2020) -
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) -
Single-Hessian thawed Gaussian approximation: The missing rung on the ladder
by: Begušić, Tomislav, et al.
Published: (2019) -
Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics
by: Zhang, Zhan Tong, et al.
Published: (2023) -
Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
by: Scheidegger, Alan, et al.
Published: (2021)