Machine learning the derivative discontinuity of density-functional theory
Fuente:
arXiv
Guardado en:
| Autores principales: | Gedeon, Johannes, Schmidt, Jonathan, Hodgson, Matthew J. P., Wetherell, Jack, Benavides-Riveros, Carlos L., Marques, Miguel A. L. |
|---|---|
| Formato: | Preprint |
| Publicado: |
2021
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Grad DFT: a software library for machine learning enhanced density functional theory
por: Casares, Pablo A. M., et al.
Publicado: (2023)
por: Casares, Pablo A. M., et al.
Publicado: (2023)
Reinforcement Learning Assisted Quantum Simulation of Many-Body Excited States and Real-Time Dynamics
por: Zhang, Jiaji, et al.
Publicado: (2026)
por: Zhang, Jiaji, et al.
Publicado: (2026)
Neural Network Solution of Non-Markovian Quantum State Diffusion and Operator Construction of Quantum Stochastic Process
por: Zhang, Jiaji, et al.
Publicado: (2025)
por: Zhang, Jiaji, et al.
Publicado: (2025)
Spin migration in density functional theory: energy, potential and density perspectives
por: Hayman, Alon, et al.
Publicado: (2024)
por: Hayman, Alon, et al.
Publicado: (2024)
Artificial-intelligence-based surrogate solution of dissipative quantum dynamics: physics-informed reconstruction of the universal propagator
por: Zhang, Jiaji, et al.
Publicado: (2024)
por: Zhang, Jiaji, et al.
Publicado: (2024)
Simulating Quantum Many-Body States with Neural-Network Exponential Ansatz
por: Zeng, Weillei, et al.
Publicado: (2024)
por: Zeng, Weillei, et al.
Publicado: (2024)
Neural Quantum Propagators for Driven-Dissipative Quantum Dynamics
por: Zhang, Jiaji, et al.
Publicado: (2024)
por: Zhang, Jiaji, et al.
Publicado: (2024)
Quantum simulation of excited states from parallel contracted quantum eigensolvers
por: Benavides-Riveros, Carlos L., et al.
Publicado: (2023)
por: Benavides-Riveros, Carlos L., et al.
Publicado: (2023)
Exact Ansatz of Fermion-Boson Systems for a Quantum Device
por: Warren, Samuel, et al.
Publicado: (2024)
por: Warren, Samuel, et al.
Publicado: (2024)
Extracting Many-Body Quantum Resources within One-Body Reduced Density Matrix Functional Theory
por: Benavides-Riveros, Carlos L., et al.
Publicado: (2023)
por: Benavides-Riveros, Carlos L., et al.
Publicado: (2023)
Rational regulation strategies of interstitial localized electrons in electride: A density functional theory study
por: Zhang, L., et al.
Publicado: (2025)
por: Zhang, L., et al.
Publicado: (2025)
The structure of the density-potential mapping. Part I: Standard density-functional theory
por: Penz, Markus, et al.
Publicado: (2022)
por: Penz, Markus, et al.
Publicado: (2022)
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
por: Kelley, Michelle M., et al.
Publicado: (2024)
por: Kelley, Michelle M., et al.
Publicado: (2024)
Effective theory of quantum phases in the dipolar planar rotor chain
por: de Oliveira, Estêvão V. B., et al.
Publicado: (2026)
por: de Oliveira, Estêvão V. B., et al.
Publicado: (2026)
Refining the weighted subspace-search variational quantum eigensolver: compression of ansätze into a single pure state and optimization of weights
por: Hong, Cheng-Lin, et al.
Publicado: (2023)
por: Hong, Cheng-Lin, et al.
Publicado: (2023)
Reaching for the performance limit of hybrid density functional theory for molecular chemistry
por: Liang, Jiashu, et al.
Publicado: (2026)
por: Liang, Jiashu, et al.
Publicado: (2026)
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
por: Lara, Anthony O., et al.
Publicado: (2025)
por: Lara, Anthony O., et al.
Publicado: (2025)
Revisiting density-functional theory of the total current density
por: Laestadius, Andre, et al.
Publicado: (2020)
por: Laestadius, Andre, et al.
Publicado: (2020)
Real-space Hubbard-corrected density functional theory
por: Bhowmik, Sayan, et al.
Publicado: (2025)
por: Bhowmik, Sayan, et al.
Publicado: (2025)
Cavity-Born Oppenheimer Approximation for Molecules and Materials via Electric Field Response
por: Bonini, John, et al.
Publicado: (2024)
por: Bonini, John, et al.
Publicado: (2024)
Frequency- and time-resolved second order quantum coherence function of IDTBT single-molecule fluorescence
por: Li, Quanwei, et al.
Publicado: (2026)
por: Li, Quanwei, et al.
Publicado: (2026)
Extending spin-lattice relaxation theory to three-phonon processes
por: Chanda, Nilanjana, et al.
Publicado: (2026)
por: Chanda, Nilanjana, et al.
Publicado: (2026)
Photon Many-body Dispersion: an Exchange-correlation Functional for Strongly Coupled Light-matter Systems
por: Tasci, Cankut, et al.
Publicado: (2024)
por: Tasci, Cankut, et al.
Publicado: (2024)
Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy Calculations
por: Göllmann, Niklas, et al.
Publicado: (2025)
por: Göllmann, Niklas, et al.
Publicado: (2025)
Approximate normalizations for approximate density functionals
por: Clay, Adam, et al.
Publicado: (2025)
por: Clay, Adam, et al.
Publicado: (2025)
Light-Matter Response in Non-Relativistic Quantum Electrodynamics: Quantum Modifications of Maxwell's Equations
por: Flick, Johannes, et al.
Publicado: (2018)
por: Flick, Johannes, et al.
Publicado: (2018)
Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations
por: Gaul, Konstantin
Publicado: (2026)
por: Gaul, Konstantin
Publicado: (2026)
Exchange energies with forces in density-functional theory
por: Tancogne-Dejean, Nicolas, et al.
Publicado: (2022)
por: Tancogne-Dejean, Nicolas, et al.
Publicado: (2022)
Super-Poissonian Squeezed Light in the Ground State of Strongly Coupled Light-matter Systems
por: Tasci, Cankut, et al.
Publicado: (2025)
por: Tasci, Cankut, et al.
Publicado: (2025)
Machine learning for accuracy in density functional approximations
por: Voss, Johannes
Publicado: (2023)
por: Voss, Johannes
Publicado: (2023)
Geometric theory of constrained Schrödinger dynamics with application to time-dependent density-functional theory on a finite lattice
por: Cancès, Eric, et al.
Publicado: (2026)
por: Cancès, Eric, et al.
Publicado: (2026)
Can machines learn density functionals? Past, present, and future of ML in DFT
por: Akashi, Ryosuke, et al.
Publicado: (2025)
por: Akashi, Ryosuke, et al.
Publicado: (2025)
Towards an understanding of magnesium in a biological environment: A density functional theory study
por: Naurin, Miranda, et al.
Publicado: (2026)
por: Naurin, Miranda, et al.
Publicado: (2026)
Cyclic- and helical-symmetry-adapted phonon formalism within density functional perturbation theory
por: Sharma, Abhiraj, et al.
Publicado: (2026)
por: Sharma, Abhiraj, et al.
Publicado: (2026)
Fast adaptive discontinuous basis sets for electronic structure
por: Pan, Yulong, et al.
Publicado: (2025)
por: Pan, Yulong, et al.
Publicado: (2025)
Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theory
por: Gibney, Daniel, et al.
Publicado: (2025)
por: Gibney, Daniel, et al.
Publicado: (2025)
Foundations of the ionization potential condition for localized electron removal in density functional theory
por: Ohad, Guy, et al.
Publicado: (2025)
por: Ohad, Guy, et al.
Publicado: (2025)
Variational theory of angulons and their rotational spectroscopy
por: Zeng, Zhongda, et al.
Publicado: (2022)
por: Zeng, Zhongda, et al.
Publicado: (2022)
A charge-density machine-learning workflow for computing the infrared spectrum of molecules
por: Hazra, Suman, et al.
Publicado: (2025)
por: Hazra, Suman, et al.
Publicado: (2025)
A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix
por: Zhang, Liwei, et al.
Publicado: (2025)
por: Zhang, Liwei, et al.
Publicado: (2025)
Ejemplares similares
-
Grad DFT: a software library for machine learning enhanced density functional theory
por: Casares, Pablo A. M., et al.
Publicado: (2023) -
Reinforcement Learning Assisted Quantum Simulation of Many-Body Excited States and Real-Time Dynamics
por: Zhang, Jiaji, et al.
Publicado: (2026) -
Neural Network Solution of Non-Markovian Quantum State Diffusion and Operator Construction of Quantum Stochastic Process
por: Zhang, Jiaji, et al.
Publicado: (2025) -
Spin migration in density functional theory: energy, potential and density perspectives
por: Hayman, Alon, et al.
Publicado: (2024) -
Artificial-intelligence-based surrogate solution of dissipative quantum dynamics: physics-informed reconstruction of the universal propagator
por: Zhang, Jiaji, et al.
Publicado: (2024)