Beyond Cavity Born-Oppenheimer: On Non-Adiabatic Coupling and Effective Ground State Hamiltonians in Vibro-Polaritonic Chemistry
Fuente:
arXiv
Saved in:
| Main Authors: | Fischer, Eric W., Saalfrank, Peter |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Cavity Born-Oppenheimer Coupled Cluster Theory: Towards Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime
by: Fischer, Eric W.
Published: (2025)
by: Fischer, Eric W.
Published: (2025)
Understanding the Cavity Born-Oppenheimer Approximation
by: Fiechter, Marit R., et al.
Published: (2024)
by: Fiechter, Marit R., et al.
Published: (2024)
Cavity-modified electronic interactions in molecular ensembles under vibrational strong coupling: Combined insights from cavity Born-Oppenheimer perturbation and ab initio wave function theories
by: Fischer, Eric W.
Published: (2024)
by: Fischer, Eric W.
Published: (2024)
Cavity-Modified Zeeman Effect via Spin-Polariton Formation
by: Fischer, Eric W., et al.
Published: (2025)
by: Fischer, Eric W., et al.
Published: (2025)
A quantum chemistry approach to linear vibro-polaritonic IR spectra with perturbative electron-photon correlation
by: Fischer, Eric W., et al.
Published: (2024)
by: Fischer, Eric W., et al.
Published: (2024)
On the Hamiltonian used in Polaritonic Chemistry
by: Fiechter, Marit R., et al.
Published: (2025)
by: Fiechter, Marit R., et al.
Published: (2025)
Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
by: Li, Chen, et al.
Published: (2025)
by: Li, Chen, et al.
Published: (2025)
A Basis-Free Phase Space Electronic Hamiltonian That Recovers Beyond Born-Oppenheimer Electronic Momentum and Current Density
by: Tao, Zhen, et al.
Published: (2024)
by: Tao, Zhen, et al.
Published: (2024)
High-harmonic generation under electronic strong coupling: A time-dependent combined quantum electrodynamics/quantum chemistry study
by: Albrecht, Paul A., et al.
Published: (2025)
by: Albrecht, Paul A., et al.
Published: (2025)
Cavity-Born Oppenheimer Approximation for Molecules and Materials via Electric Field Response
by: Bonini, John, et al.
Published: (2024)
by: Bonini, John, et al.
Published: (2024)
Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation
by: Cabral, Delmar G. A., et al.
Published: (2025)
by: Cabral, Delmar G. A., et al.
Published: (2025)
Planted Solutions in Quantum Chemistry: Generating Non-Trivial Hamiltonians with Known Ground States
by: Wang, Linjun, et al.
Published: (2025)
by: Wang, Linjun, et al.
Published: (2025)
Polaritonic Chemistry Enabled by Non-Local Metasurfaces
by: Verdelli, Francesco, et al.
Published: (2024)
by: Verdelli, Francesco, et al.
Published: (2024)
Shaping the Laser Control Landscape of a Hydrogen Transfer Reaction by Vibrational Strong Coupling. A Direct Optimal Control Approach
by: Ramos, A. R. Ramos, et al.
Published: (2024)
by: Ramos, A. R. Ramos, et al.
Published: (2024)
The Moving Born-Oppenheimer Approximation
by: Barrera, Bernardo, et al.
Published: (2025)
by: Barrera, Bernardo, et al.
Published: (2025)
Protecting Intercavity Polaritons in Strongly Coupled Cavities
by: Sánchez-Martínez, Rodrigo, et al.
Published: (2025)
by: Sánchez-Martínez, Rodrigo, et al.
Published: (2025)
\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O$_3$: Construction of Four State Diabatic Hamiltonian
by: Guchait, Avik, et al.
Published: (2026)
by: Guchait, Avik, et al.
Published: (2026)
Reaching precise proton affinities in non-Born-Oppenheimer calculations
by: Nikkanen, Luukas, et al.
Published: (2025)
by: Nikkanen, Luukas, et al.
Published: (2025)
Vibrational Dynamics and Spectroscopy of Water at Porous g-C$_{3}$N$_{4}$ and C$_{2}$N Materials
by: Ojha, Deepak, et al.
Published: (2024)
by: Ojha, Deepak, et al.
Published: (2024)
Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
by: Bian, Xuezhi, et al.
Published: (2023)
by: Bian, Xuezhi, et al.
Published: (2023)
Response to Comment on "Non-Polaritonic Effects in Cavity-Modified Photochemistry": On the Importance of Experimental Details
by: Thomas, Philip A., et al.
Published: (2025)
by: Thomas, Philip A., et al.
Published: (2025)
Can The Mystery of The Born-Oppenheimer Electronic Current Density Be Explained With A Simple Phase Space Electronic Hamiltonian? Yes (And A Lot More Too)
by: Tao, Zhen, et al.
Published: (2024)
by: Tao, Zhen, et al.
Published: (2024)
On the breakdown of the Born-Oppenheimer approximation in LiH and LiD
by: Härkönen, Ville J.
Published: (2023)
by: Härkönen, Ville J.
Published: (2023)
Simulating Vibronic Spectra without Born-Oppenheimer Surfaces
by: Lively, Kevin, et al.
Published: (2021)
by: Lively, Kevin, et al.
Published: (2021)
Diagonal Born-Oppenheimer Corrections in Condensed-Phase Ring Polymer Surface Hopping
by: Limbu, Dil K., et al.
Published: (2025)
by: Limbu, Dil K., et al.
Published: (2025)
A phase-space view of vibrational energies without the Born-Oppenheimer framework
by: Bian, Xuezhi, et al.
Published: (2024)
by: Bian, Xuezhi, et al.
Published: (2024)
The ground electronic state of CS: the potential curve and associated Born-Oppenheimer rovibrational spectrum
by: Olivares-Pilon, Horacio, et al.
Published: (2024)
by: Olivares-Pilon, Horacio, et al.
Published: (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics
by: Schäfer, Christian, et al.
Published: (2023)
by: Schäfer, Christian, et al.
Published: (2023)
A Cavity-Enhanced Spectroscopist's Lens on Molecular Polaritons
by: McKillop, Alexander M., et al.
Published: (2025)
by: McKillop, Alexander M., et al.
Published: (2025)
On-the-Fly Cavity-Molecular Dynamics of Vibrational Polaritons
by: Wickramasinghe, Sachith, et al.
Published: (2025)
by: Wickramasinghe, Sachith, et al.
Published: (2025)
Initialization with a Fock State Cavity Mode in Real-Time Nuclear--Electronic Orbital Polariton Dynamics
by: Welman, Millan F., et al.
Published: (2026)
by: Welman, Millan F., et al.
Published: (2026)
Optimizing Conical Intersections Without Explicit Use of Non-Adiabatic Couplings
by: García, Juan Sanz, et al.
Published: (2024)
by: García, Juan Sanz, et al.
Published: (2024)
Liquid water under vibrational strong coupling: an extended cavity Born-Oppenheimer molecular dynamics study
by: Bowles, Jessica, et al.
Published: (2024)
by: Bowles, Jessica, et al.
Published: (2024)
Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
by: Bidart, Alan, et al.
Published: (2025)
by: Bidart, Alan, et al.
Published: (2025)
Nuclear Spin Isomers and the Pauli Principle in Polaritonic Chemistry
by: Fábri, Csaba, et al.
Published: (2026)
by: Fábri, Csaba, et al.
Published: (2026)
On the importance of experimental details: A Comment on "Non-Polaritonic Effects in Cavity-Modified Photochemistry"
by: Schwartz, Tal, et al.
Published: (2024)
by: Schwartz, Tal, et al.
Published: (2024)
Tuning the Coherent Propagation of Organic Exciton-Polaritons through the Cavity Q-factor
by: Tichauer, Ruth H., et al.
Published: (2023)
by: Tichauer, Ruth H., et al.
Published: (2023)
Toward Reliable Spectroscopic Analysis of Reaction Kinetics in Polaritonic Chemistry
by: Vergauwe, Robrecht M. A., et al.
Published: (2026)
by: Vergauwe, Robrecht M. A., et al.
Published: (2026)
Polaritonic Chemistry using the Density Matrix Renormalization Group Method
by: Matoušek, Mikuláš, et al.
Published: (2024)
by: Matoušek, Mikuláš, et al.
Published: (2024)
Polaritons under Extensive Disordered Molecular Rotation in Optical Cavities
by: Liu, Wei, et al.
Published: (2023)
by: Liu, Wei, et al.
Published: (2023)
Similar Items
-
Cavity Born-Oppenheimer Coupled Cluster Theory: Towards Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime
by: Fischer, Eric W.
Published: (2025) -
Understanding the Cavity Born-Oppenheimer Approximation
by: Fiechter, Marit R., et al.
Published: (2024) -
Cavity-modified electronic interactions in molecular ensembles under vibrational strong coupling: Combined insights from cavity Born-Oppenheimer perturbation and ab initio wave function theories
by: Fischer, Eric W.
Published: (2024) -
Cavity-Modified Zeeman Effect via Spin-Polariton Formation
by: Fischer, Eric W., et al.
Published: (2025) -
A quantum chemistry approach to linear vibro-polaritonic IR spectra with perturbative electron-photon correlation
by: Fischer, Eric W., et al.
Published: (2024)