Saved in:
| Main Authors: | Boyer, Nicholas J., Hammes-Schiffer, Sharon |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2605.27344 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework
by: Dickinson, Joseph A., et al.
Published: (2026)
by: Dickinson, Joseph A., et al.
Published: (2026)
Nuclear-electronic orbital second-order coupled cluster for excited states
by: Fetherolf, Jonathan H., et al.
Published: (2025)
by: Fetherolf, Jonathan H., 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)
Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
by: Malbon, Christopher L., et al.
Published: (2025)
by: Malbon, Christopher L., et al.
Published: (2025)
Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic Systems
by: Xu, Jianhang, et al.
Published: (2024)
by: Xu, Jianhang, et al.
Published: (2024)
Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics
by: Welman, Millan F., et al.
Published: (2025)
by: Welman, Millan F., et al.
Published: (2025)
Simulation of Vibronic Strong Coupling and Cavity-Modified Hydrogen Tunneling Dynamics
by: Garner, Scott M., et al.
Published: (2025)
by: Garner, Scott M., et al.
Published: (2025)
Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction
by: Stein, Rachel J., et al.
Published: (2025)
by: Stein, Rachel J., et al.
Published: (2025)
Nuclear-Electronic Quantum Dynamics in a Plasmonic Nanocavity
by: Fetherolf, Jonathan H., et al.
Published: (2026)
by: Fetherolf, Jonathan H., et al.
Published: (2026)
Geometric theory of constrained Schrödinger dynamics with application to time-dependent density-functional theory on a finite lattice
by: Cancès, Eric, et al.
Published: (2026)
by: Cancès, Eric, et al.
Published: (2026)
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
by: Lara, Anthony O., et al.
Published: (2025)
by: Lara, Anthony O., et al.
Published: (2025)
Review of the foundations of time-dependent density-functional theory (TDDFT)
by: Schirmer, Jochen
Published: (2024)
by: Schirmer, Jochen
Published: (2024)
Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory
by: Tucker, Gabrielle B., et al.
Published: (2026)
by: Tucker, Gabrielle B., et al.
Published: (2026)
Quantum effects of Coulomb explosion simulations revealed by time-dependent density-functional theory
by: Taylor, Samuel S., et al.
Published: (2024)
by: Taylor, Samuel S., et al.
Published: (2024)
Neural network distillation of orbital dependent density functional theory
by: Medvidović, Matija, et al.
Published: (2024)
by: Medvidović, Matija, et al.
Published: (2024)
Double-hybrid density-functional theory with density-based basis-set correction
by: Znaïda, Aurore, et al.
Published: (2025)
by: Znaïda, Aurore, et al.
Published: (2025)
Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities
by: Aklilu, Yetmgeta, et al.
Published: (2025)
by: Aklilu, Yetmgeta, et al.
Published: (2025)
Nonlinear effects in light-ion stopping powers within real-time time-dependent density functional theory
by: Kononov, Alina, et al.
Published: (2025)
by: Kononov, Alina, et al.
Published: (2025)
Adiabatic extraction of nonlinear optical properties from real-time time-dependent electronic-structure theory
by: Ofstad, Benedicte Sverdrup, et al.
Published: (2023)
by: Ofstad, Benedicte Sverdrup, et al.
Published: (2023)
Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
by: Ray, Dhyey, et al.
Published: (2025)
by: Ray, Dhyey, et al.
Published: (2025)
Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions
by: Aurbakken, Einar, et al.
Published: (2023)
by: Aurbakken, Einar, et al.
Published: (2023)
Capturing spin chain dynamics with periodically projected time-dependent basis
by: Chuang, Grace Hsiao-Han, et al.
Published: (2023)
by: Chuang, Grace Hsiao-Han, et al.
Published: (2023)
The impossibility of expanding the square root of the electron density as a linear combination of elements of a complete set of basis functions
by: Akin-Ojo, Omololu
Published: (2018)
by: Akin-Ojo, Omololu
Published: (2018)
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)
Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitations
by: Zhao, Hewang, et al.
Published: (2025)
by: Zhao, Hewang, et al.
Published: (2025)
Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
by: Graml, Maximilian, et al.
Published: (2025)
by: Graml, Maximilian, et al.
Published: (2025)
Real-space Hubbard-corrected density functional theory
by: Bhowmik, Sayan, et al.
Published: (2025)
by: Bhowmik, Sayan, et al.
Published: (2025)
Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
by: Kjønstad, Eirik F., et al.
Published: (2024)
by: Kjønstad, Eirik F., et al.
Published: (2024)
A bivariational, stable and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets
by: Højlund, Mads Greisen, et al.
Published: (2024)
by: Højlund, Mads Greisen, et al.
Published: (2024)
Simulating real-time molecular electron dynamics efficiently using the time-dependent density matrix renormalization group
by: Wahyutama, Imam S., et al.
Published: (2024)
by: Wahyutama, Imam S., et al.
Published: (2024)
Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory
by: Smith, Logan E., et al.
Published: (2026)
by: Smith, Logan E., et al.
Published: (2026)
Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
by: Kang, Richard, et al.
Published: (2025)
by: Kang, Richard, et al.
Published: (2025)
Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
by: Selenius, Elli, et al.
Published: (2023)
by: Selenius, Elli, et al.
Published: (2023)
Core excitations of uranyl in Cs$_{2}$UO$_{2}$Cl$_{4}$ from relativistic embedded damped-response time-dependent density functional theory calculations
by: Misael, Wilken Aldair, et al.
Published: (2023)
by: Misael, Wilken Aldair, et al.
Published: (2023)
Time-dependent density functional theory investigation of the formation of H$^{3+}$ from alkanes
by: Jiang, C., et al.
Published: (2025)
by: Jiang, C., et al.
Published: (2025)
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
by: Franco, L., et al.
Published: (2024)
by: Franco, L., et al.
Published: (2024)
Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in molecules
by: Visentin, Giorgio, et al.
Published: (2025)
by: Visentin, Giorgio, et al.
Published: (2025)
Electron-pair densities with time-dependent quantum Monte-Carlo
by: Christov, Ivan P.
Published: (2013)
by: Christov, Ivan P.
Published: (2013)
Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets
by: Schrader, Simon Elias, et al.
Published: (2024)
by: Schrader, Simon Elias, et al.
Published: (2024)
"Ensemblization" of density functional theory
by: Gould, Tim, et al.
Published: (2025)
by: Gould, Tim, et al.
Published: (2025)
Similar Items
-
Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework
by: Dickinson, Joseph A., et al.
Published: (2026) -
Nuclear-electronic orbital second-order coupled cluster for excited states
by: Fetherolf, Jonathan H., 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) -
Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
by: Malbon, Christopher L., et al.
Published: (2025) -
Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic Systems
by: Xu, Jianhang, et al.
Published: (2024)