Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping
Fuente:
arXiv
Guardado en:
| Autores principales: | Mannouch, Jonathan R., Kelly, Aaron |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
A Size-Consistent Multi-State Mapping Approach to Surface Hopping
por: Lawrence, Joseph E., et al.
Publicado: (2024)
por: Lawrence, Joseph E., et al.
Publicado: (2024)
Towards a correct description of initial electronic coherence in nonadiabatic dynamics simulations
por: Mannouch, Jonathan R., et al.
Publicado: (2024)
por: Mannouch, Jonathan R., et al.
Publicado: (2024)
Orbital Surface Hopping from Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-electron Systems
por: Ma, Yong-Tao, et al.
Publicado: (2024)
por: Ma, Yong-Tao, et al.
Publicado: (2024)
Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations
por: Huang, Zigeng, et al.
Publicado: (2024)
por: Huang, Zigeng, et al.
Publicado: (2024)
Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics
por: Tao, Zhen, et al.
Publicado: (2024)
por: Tao, Zhen, et al.
Publicado: (2024)
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
por: Martinka, Jakub, et al.
Publicado: (2025)
por: Martinka, Jakub, et al.
Publicado: (2025)
Short-time Accuracy and Intra-electron Correlation for Nonadiabatic Quantum-Classical Mapping Approaches
por: Lang, Haifeng, et al.
Publicado: (2024)
por: Lang, Haifeng, et al.
Publicado: (2024)
An Analysis of the Mapping Approach to Surface Hopping
por: Vavřín, Jan
Publicado: (2025)
por: Vavřín, Jan
Publicado: (2025)
Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
por: Bian, Xuezhi, et al.
Publicado: (2023)
por: Bian, Xuezhi, et al.
Publicado: (2023)
Ab Initio Mechanisms and Design Principles for Photodesorption from TiO${}_2$
por: Altman, Aaron R., et al.
Publicado: (2025)
por: Altman, Aaron R., et al.
Publicado: (2025)
Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields
por: Han, Jiayue, et al.
Publicado: (2026)
por: Han, Jiayue, et al.
Publicado: (2026)
TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
por: Fan, Cheng, et al.
Publicado: (2026)
por: Fan, Cheng, et al.
Publicado: (2026)
Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR Spectroscopy
por: Becker, Maximilian R., et al.
Publicado: (2026)
por: Becker, Maximilian R., et al.
Publicado: (2026)
Floquet Nonadiabatic Mixed Quantum-Classical Dynamics in Laser-Dressed Solid Systems
por: Chen, Jingqi, et al.
Publicado: (2024)
por: Chen, Jingqi, et al.
Publicado: (2024)
Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces
por: Preston, Riley J., et al.
Publicado: (2024)
por: Preston, Riley J., et al.
Publicado: (2024)
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
por: Cigrang, Léon E., et al.
Publicado: (2025)
por: Cigrang, Léon E., et al.
Publicado: (2025)
Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH
por: Prinsen, E. H., et al.
Publicado: (2025)
por: Prinsen, E. H., et al.
Publicado: (2025)
Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
por: Abraham, Ethan, et al.
Publicado: (2025)
por: Abraham, Ethan, et al.
Publicado: (2025)
Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular Dynamics
por: Wu, Baihua, et al.
Publicado: (2025)
por: Wu, Baihua, et al.
Publicado: (2025)
On Boltzmann Averaging in Ab Initio Thermodynamics
por: Heenen, Hendrik H., et al.
Publicado: (2025)
por: Heenen, Hendrik H., et al.
Publicado: (2025)
Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
por: Hait, Diptarka, et al.
Publicado: (2025)
por: Hait, Diptarka, et al.
Publicado: (2025)
Enabling AI Deep Potentials for Ab Initio-quality Molecular Dynamics Simulations in GROMACS
por: Hu, Andong, et al.
Publicado: (2026)
por: Hu, Andong, et al.
Publicado: (2026)
Electrode Potential Dependent Differential Capacitance in Electrocatalysis: a Novel, Ab Initio Computational Approach
por: Guba, Márton, et al.
Publicado: (2025)
por: Guba, Márton, et al.
Publicado: (2025)
Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer
por: Liang, Qiujiang, et al.
Publicado: (2024)
por: Liang, Qiujiang, et al.
Publicado: (2024)
Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
por: Zhang, Xing, et al.
Publicado: (2024)
por: Zhang, Xing, et al.
Publicado: (2024)
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite
por: Angulo, Gilberto A. Alou, et al.
Publicado: (2024)
por: Angulo, Gilberto A. Alou, et al.
Publicado: (2024)
A MASH simulation of the photoexcited dynamics of cyclobutanone
por: Lawrence, Joseph E., et al.
Publicado: (2024)
por: Lawrence, Joseph E., et al.
Publicado: (2024)
The Spin-MInt Algorithm: an Accurate and Symplectic Propagator for the Spin-Mapping Representation of Nonadiabatic Dynamics
por: Cook, Lauren E., et al.
Publicado: (2025)
por: Cook, Lauren E., et al.
Publicado: (2025)
The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations
por: Sorella, Sandro, et al.
Publicado: (2013)
por: Sorella, Sandro, et al.
Publicado: (2013)
Ab Initio Conformational Analysis of $α$/$β$-D-Xylopyranose at Pyrolysis Conditions
por: Ballotta, Bernardo, et al.
Publicado: (2024)
por: Ballotta, Bernardo, et al.
Publicado: (2024)
Ab Initio Melting Properties of Water and Ice from Machine Learning Potentials
por: Li, Yifan, et al.
Publicado: (2025)
por: Li, Yifan, et al.
Publicado: (2025)
Simulating Nonadiabatic Dynamics in Benzophenone: Tracing Internal Conversion Through Photoelectron Spectra
por: Restaino, Lorenzo, et al.
Publicado: (2024)
por: Restaino, Lorenzo, et al.
Publicado: (2024)
An Oracle-Free Quantum Algorithm for Nonadiabatic Quantum Molecular Dynamics
por: Courtney, Joshua
Publicado: (2026)
por: Courtney, Joshua
Publicado: (2026)
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
por: Wei, Yujing, et al.
Publicado: (2024)
por: Wei, Yujing, et al.
Publicado: (2024)
Ab Initio Simulation of Femtosecond Time-Resolved Multi-Pulse Spectroscopies applied to the Heptazine$\cdots$H$_2$O Complex
por: Pios, Sebastian V., et al.
Publicado: (2026)
por: Pios, Sebastian V., et al.
Publicado: (2026)
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)
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
por: Hait, Diptarka, et al.
Publicado: (2024)
por: Hait, Diptarka, et al.
Publicado: (2024)
Variationally Compressing Quantum Circuits to Approximate Nonadiabatic Molecular Quantum Dynamics
por: Courtney, Joshua M., et al.
Publicado: (2026)
por: Courtney, Joshua M., et al.
Publicado: (2026)
Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit
por: Zhang, Jinghong, et al.
Publicado: (2026)
por: Zhang, Jinghong, et al.
Publicado: (2026)
\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O$_3$: Construction of Four State Diabatic Hamiltonian
por: Guchait, Avik, et al.
Publicado: (2026)
por: Guchait, Avik, et al.
Publicado: (2026)
Ejemplares similares
-
A Size-Consistent Multi-State Mapping Approach to Surface Hopping
por: Lawrence, Joseph E., et al.
Publicado: (2024) -
Towards a correct description of initial electronic coherence in nonadiabatic dynamics simulations
por: Mannouch, Jonathan R., et al.
Publicado: (2024) -
Orbital Surface Hopping from Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-electron Systems
por: Ma, Yong-Tao, et al.
Publicado: (2024) -
Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations
por: Huang, Zigeng, et al.
Publicado: (2024) -
Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics
por: Tao, Zhen, et al.
Publicado: (2024)