Fast calculation of retarded potentials in multi-domain TDDFT
Fuente:
arXiv
Saved in:
| Main Authors: | Shapira, Matan, Lomakin, Vitaliy, Boag, Amir, Natan, Amir |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Black-Box Uncertainty Estimation for Deep Learning Models in Atomistic Simulations
by: Fonea, Idan, et al.
Published: (2025)
by: Fonea, Idan, et al.
Published: (2025)
Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning
by: Zhou, Zehao, et al.
Published: (2024)
by: Zhou, Zehao, 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)
Macroscopic Spin-Orbit Interaction through Strong-Field Pumping of Inhomogeneously Aligned Molecular Ensemble
by: Zanzuri, Uriel, et al.
Published: (2026)
by: Zanzuri, Uriel, et al.
Published: (2026)
Fast Fourier Transform periodic interpolation method for superposition sums in a periodic unit cell
by: Ai, Fangzhou, et al.
Published: (2023)
by: Ai, Fangzhou, et al.
Published: (2023)
Review of the foundations of time-dependent density-functional theory (TDDFT)
by: Schirmer, Jochen
Published: (2024)
by: Schirmer, Jochen
Published: (2024)
Post-pulse dipole instability in adiabatic TDDFT: fact or artifact?
by: Dar, Davood B., et al.
Published: (2026)
by: Dar, Davood B., et al.
Published: (2026)
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)
Chemifriction and Superlubricity: Friends or Foes?
by: Ying, Penghua, et al.
Published: (2024)
by: Ying, Penghua, 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)
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)
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)
Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K
by: Hanasaki, Kota, et al.
Published: (2026)
by: Hanasaki, Kota, 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)
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)
The Impact of Hydration Shell Inclusion and Chain Exclusion in the Efficacy of Reaction Coordinates for Homogeneous and Heterogeneous Ice Nucleation
by: Sinaeian, Kimia, et al.
Published: (2025)
by: Sinaeian, Kimia, 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)
Spin-wave assisted synchronization in 2D arrays of spin torque oscillators
by: Ai, Fangzhou, et al.
Published: (2024)
by: Ai, Fangzhou, et al.
Published: (2024)
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)
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)
Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
by: Jinnouchi, Ryosuke, et al.
Published: (2024)
by: Jinnouchi, Ryosuke, et al.
Published: (2024)
Enhanced 133cs Triple-Quantum Excitation in Solid-State NMR of Cs-Bearing Zeolites
by: Vaisleib, Noy, et al.
Published: (2025)
by: Vaisleib, Noy, et al.
Published: (2025)
rhodent: A Python package for analyzing real-time TDDFT response
by: Fojt, Jakub, et al.
Published: (2025)
by: Fojt, Jakub, et al.
Published: (2025)
Insights into the Structure and Dynamics of Water at Co$_3$O$_4$(001) Using a High-Dimensional Neural Network Potential
by: Omranpour, Amir, et al.
Published: (2025)
by: Omranpour, Amir, et al.
Published: (2025)
MesoHops: Size-invariant scaling calculations of multi-excitation open quantum systems
by: Citty, Brian, et al.
Published: (2024)
by: Citty, Brian, et al.
Published: (2024)
Fast and Generalizable parameter-embedded Neural Operators for Lithium-Ion Battery Simulation
by: Panahi, Amir Ali, et al.
Published: (2025)
by: Panahi, Amir Ali, et al.
Published: (2025)
Tensor-SqRA: Modeling the Transition Rates of Interacting Molecular Systems in terms of Potential Energies
by: Sikorski, Alexander, et al.
Published: (2023)
by: Sikorski, Alexander, et al.
Published: (2023)
W4$Λ$: leveraging $Λ$ coupled cluster for accurate computational thermochemistry approaches
by: Semidalas, Emmanouil, et al.
Published: (2023)
by: Semidalas, Emmanouil, et al.
Published: (2023)
Gauge-Invariant Long-Wavelength TDDFT Without Empty States: From Polarizability to Kubo Conductivity Across Heterogeneous Materials
by: Tantardini, Christian, et al.
Published: (2025)
by: Tantardini, Christian, et al.
Published: (2025)
Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
by: Surjuse, Kshitijkumar A., et al.
Published: (2026)
by: Surjuse, Kshitijkumar A., et al.
Published: (2026)
Material Property Prediction using Graphs based on Generically Complete Isometry Invariants
by: Balasingham, Jonathan, et al.
Published: (2022)
by: Balasingham, Jonathan, et al.
Published: (2022)
Towards Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo
by: Sukurma, Zoran, et al.
Published: (2024)
by: Sukurma, Zoran, et al.
Published: (2024)
Spin-Generator Coordinate Method for Electronic Structure
by: Ayati, Amir, et al.
Published: (2025)
by: Ayati, Amir, et al.
Published: (2025)
Pretraining Strategy for Neural Potentials
by: Zhang, Zehua, et al.
Published: (2024)
by: Zhang, Zehua, et al.
Published: (2024)
Explainable Data-driven Modeling of Adsorption Energy in Heterogeneous Catalysis
by: Vinchurkar, Tirtha, et al.
Published: (2024)
by: Vinchurkar, Tirtha, et al.
Published: (2024)
Integrating Experiment with Theory to Determine the Structure of Electrode-Electrolyte Interfaces
by: Bonagiri, Lalith Krishna Samanth, et al.
Published: (2024)
by: Bonagiri, Lalith Krishna Samanth, et al.
Published: (2024)
Similar Items
-
Black-Box Uncertainty Estimation for Deep Learning Models in Atomistic Simulations
by: Fonea, Idan, et al.
Published: (2025) -
Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning
by: Zhou, Zehao, et al.
Published: (2024) -
Spin-Adapted TDDFT
by: Zhang, Xiaoyu, et al.
Published: (2026) -
Limitations of MRSF-TDDFT for Applications in Photochemistry
by: Janoš, Jiří, et al.
Published: (2026) -
Macroscopic Spin-Orbit Interaction through Strong-Field Pumping of Inhomogeneously Aligned Molecular Ensemble
by: Zanzuri, Uriel, et al.
Published: (2026)