Accelerating equilibrium isotope effect calculations: II. Stochastic implementation of direct estimators
Fuente:
arXiv
Saved in:
| Main Authors: | Karandashev, Konstantin, Vanicek, Jiri |
|---|---|
| Format: | Preprint |
| Published: |
2019
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
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)
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)
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)
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)
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)
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)
Kernel Ridge Regression for conformer ensembles made easy with Structured Orthogonal Random Features
by: Karandashev, Konstantin
Published: (2025)
by: Karandashev, Konstantin
Published: (2025)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
Exact sampling of molecules in chemical space
by: Weinreich, Jan, et al.
Published: (2023)
by: Weinreich, Jan, et al.
Published: (2023)
Tunneling phase diagram: A machine-learning framework for multidimensional kinetic isotope effects
by: Yang, Xinrui, et al.
Published: (2026)
by: Yang, Xinrui, et al.
Published: (2026)
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)
Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations
by: Gaul, Konstantin
Published: (2026)
by: Gaul, Konstantin
Published: (2026)
Open-source implementation of the anti-Hermitian contracted Schrödinger equation for electronic ground and excited states
by: Gibney, Daniel, et al.
Published: (2026)
by: Gibney, Daniel, et al.
Published: (2026)
Solvent distribution effects on quantum chemical calculations with quantum computers
by: Yoshida, Yuichiro, et al.
Published: (2022)
by: Yoshida, Yuichiro, et al.
Published: (2022)
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)
How to find molecules with long-lasting charge migration?
by: Scheidegger, Alan, et al.
Published: (2023)
by: Scheidegger, Alan, et al.
Published: (2023)
Supramolecular approach-based intermolecular interaction energy calculations using quantum phase estimation algorithm
by: Tachi, Yuhei, et al.
Published: (2025)
by: Tachi, Yuhei, et al.
Published: (2025)
Many-body theory calculations of positron binding to parabenzoquinone
by: Gregg, S. K., et al.
Published: (2025)
by: Gregg, S. K., et al.
Published: (2025)
ByteQC: GPU-Accelerated Quantum Chemistry Package for Large-Scale Systems
by: Guo, Zhen, et al.
Published: (2025)
by: Guo, Zhen, et al.
Published: (2025)
Deep learning parameter estimation and quantum control of single molecule
by: Scarpetta, Juan M., et al.
Published: (2026)
by: Scarpetta, Juan M., et al.
Published: (2026)
Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
by: Bauman, Nicholas, et al.
Published: (2025)
by: Bauman, Nicholas, 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)
by: Attal, Loïse, et al.
Published: (2023)
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)
Similar Items
-
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) -
Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
by: Roulet, Julien, et al.
Published: (2019) -
Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
by: Choi, Seonghoon, et al.
Published: (2019) -
On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
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)