Post-pulse dipole instability in adiabatic TDDFT: fact or artifact?
Fuente:
arXiv
Saved in:
| Main Authors: | Dar, Davood B., Ray, Dhyey, Maitra, Neepa T. |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Capturing the elusive curve-crossing in low-lying states of butadiene with dressed TDDFT
by: Dar, Davood B., et al.
Published: (2024)
by: Dar, Davood B., et al.
Published: (2024)
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)
The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
by: Dar, Davood, et al.
Published: (2022)
by: Dar, Davood, et al.
Published: (2022)
Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved
by: Dar, Davood B., et al.
Published: (2024)
by: Dar, Davood B., et al.
Published: (2024)
Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
by: Dupuy, Lucien, et al.
Published: (2024)
by: Dupuy, Lucien, et al.
Published: (2024)
Excited State Densities from Time-Dependent Density Functional Response Theory
by: Baranova, Anna, et al.
Published: (2025)
by: Baranova, Anna, et al.
Published: (2025)
Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent
by: Arribas, Evaristo Villaseco, et al.
Published: (2024)
by: Arribas, Evaristo Villaseco, et al.
Published: (2024)
Exact-factorization-based surface-hopping without velocity adjustment
by: Dupuy, Lucien, et al.
Published: (2024)
by: Dupuy, Lucien, et al.
Published: (2024)
Spin-Adapted TDDFT
by: Zhang, Xiaoyu, et al.
Published: (2026)
by: Zhang, Xiaoyu, et al.
Published: (2026)
Limitations of MRSF-TDDFT for Applications in Photochemistry
by: Janoš, Jiří, et al.
Published: (2026)
by: Janoš, Jiří, et al.
Published: (2026)
Fast calculation of retarded potentials in multi-domain TDDFT
by: Shapira, Matan, et al.
Published: (2023)
by: Shapira, Matan, et al.
Published: (2023)
Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning
by: Zhou, Zehao, et al.
Published: (2024)
by: Zhou, Zehao, et al.
Published: (2024)
Review of the foundations of time-dependent density-functional theory (TDDFT)
by: Schirmer, Jochen
Published: (2024)
by: Schirmer, Jochen
Published: (2024)
Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFT
by: Chen, Kyle, et al.
Published: (2025)
by: Chen, Kyle, et al.
Published: (2025)
Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
by: Sereda, Mykola, et al.
Published: (2024)
by: Sereda, Mykola, et al.
Published: (2024)
A Unified Formulation for $\langle \hat{S}^2 \rangle $ in Two-Component TDDFT
by: Zhang, Xiaoyu
Published: (2026)
by: Zhang, Xiaoyu
Published: (2026)
GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules
by: Zhou, Zehao, et al.
Published: (2026)
by: Zhou, Zehao, et al.
Published: (2026)
End-to-End Differentiable Learning of a Single Functional for DFT and Linear-Response TDDFT
by: Zhang, Xiaoyu
Published: (2026)
by: Zhang, Xiaoyu
Published: (2026)
Noncollinear Spin-Flip TDDFT for Potential Energy Surface Crossings: Conical Intersections and Spin Crossings
by: Zhang, Xiaoyu, et al.
Published: (2025)
by: Zhang, Xiaoyu, et al.
Published: (2025)
TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
by: Fan, Cheng, et al.
Published: (2026)
by: Fan, Cheng, et al.
Published: (2026)
Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
by: Pu, Zhichen, et al.
Published: (2025)
by: Pu, Zhichen, 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)
Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach
by: Konecny, Lukas, et al.
Published: (2026)
by: Konecny, Lukas, et al.
Published: (2026)
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation using Real-Time TDDFT
by: Boyer, Nicholas J., et al.
Published: (2024)
by: Boyer, Nicholas J., et al.
Published: (2024)
Magnetic dipole-dipole transition for scintillation quenching
by: Wang, Zhe
Published: (2025)
by: Wang, Zhe
Published: (2025)
Construction of Chemistry Inspired Dynamic Ansatz Utilizing Generative Machine Learning
by: Halder, Sonaldeep, et al.
Published: (2025)
by: Halder, Sonaldeep, et al.
Published: (2025)
Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state
by: Scognamiglio, Audrey, et al.
Published: (2024)
by: Scognamiglio, Audrey, et al.
Published: (2024)
rhodent: A Python package for analyzing real-time TDDFT response
by: Fojt, Jakub, et al.
Published: (2025)
by: Fojt, Jakub, et al.
Published: (2025)
Classical and quantum light-induced non-adiabaticity in molecular systems
by: Fábri, Csaba, et al.
Published: (2024)
by: Fábri, Csaba, et al.
Published: (2024)
The exchange-correlation dipole moment dispersion method
by: Bryenton, Kyle R, et al.
Published: (2025)
by: Bryenton, Kyle R, et al.
Published: (2025)
Novel Long-Wave Near-Infrared Fluorescence Bands in Tricarbocyanine Dyes
by: Dar, Nitzan, et al.
Published: (2025)
by: Dar, Nitzan, et al.
Published: (2025)
Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths
by: Ovcharenko, R., et al.
Published: (2025)
by: Ovcharenko, R., et al.
Published: (2025)
Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential Coupled Cluster theory
by: Chakraborty, Anish, et al.
Published: (2023)
by: Chakraborty, Anish, et al.
Published: (2023)
Extending the Tavis-Cummings model for molecular ensembles -- Exploring the effects of dipole self energies and static dipole moments
by: Borges, Lucas, et al.
Published: (2024)
by: Borges, Lucas, et al.
Published: (2024)
Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
by: Bera, Amrita, et al.
Published: (2026)
by: Bera, Amrita, et al.
Published: (2026)
Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping
by: Zhou, Ruiyi, et al.
Published: (2025)
by: Zhou, Ruiyi, et al.
Published: (2025)
A novel non-adiabatic spin relaxation mechanism in molecular qubits
by: Shushkov, Philip
Published: (2024)
by: Shushkov, Philip
Published: (2024)
Operator Commutativity Screening and Progressive Operator Block Reordering toward Many-body Inspired Quantum State Preparation
by: Mondal, Dibyendu, et al.
Published: (2025)
by: Mondal, Dibyendu, et al.
Published: (2025)
Noise-independent Route towards the Genesis of a COMPACT Ansatz for Molecular Energetics: a Dynamic Approach
by: Halder, Dipanjali, et al.
Published: (2023)
by: Halder, Dipanjali, et al.
Published: (2023)
Photodissociation of Cr(CO)$_4$bpy: A non-adiabatic dynamics investigation
by: Ciborowski, Bartosz, et al.
Published: (2025)
by: Ciborowski, Bartosz, et al.
Published: (2025)
Similar Items
-
Capturing the elusive curve-crossing in low-lying states of butadiene with dressed TDDFT
by: Dar, Davood B., et al.
Published: (2024) -
Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
by: Ray, Dhyey, et al.
Published: (2025) -
The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
by: Dar, Davood, et al.
Published: (2022) -
Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved
by: Dar, Davood B., et al.
Published: (2024) -
Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
by: Dupuy, Lucien, et al.
Published: (2024)