Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory
Fuente:
arXiv
Guardado en:
| Autores principales: | Pan, Runtong, Fang, Xinyi, Azizzadenesheli, Kamyar, Liu-Schiaffini, Miguel, Gu, Mengyang, Wu, Jianzhong |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
High-Dimensional Operator Learning for Molecular Density Functional Theory
por: Yang, Jinni, et al.
Publicado: (2024)
por: Yang, Jinni, et al.
Publicado: (2024)
Reliable emulation of complex functionals by active learning with error control
por: Fang, Xinyi, et al.
Publicado: (2022)
por: Fang, Xinyi, et al.
Publicado: (2022)
Solution-corrected Constant Potential Model for CO2 Electrocatalysis in Ionic Liquids
por: Sun, Jikai, et al.
Publicado: (2025)
por: Sun, Jikai, et al.
Publicado: (2025)
Static Contact Angles of Mixtures: Classical Density Functional Theory and Experimental Investigation
por: Bursik, Benjamin, et al.
Publicado: (2025)
por: Bursik, Benjamin, et al.
Publicado: (2025)
Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory
por: Bursik, B., et al.
Publicado: (2025)
por: Bursik, B., et al.
Publicado: (2025)
Learned Free-Energy Functionals from Pair-Correlation Matching for Dynamical Density Functional Theory
por: Ram, Karnik, et al.
Publicado: (2025)
por: Ram, Karnik, et al.
Publicado: (2025)
Frequency-Dependent Conductivity of Concentrated Electrolytes: A Stochastic Density Functional Theory
por: Bonneau, Haggai, et al.
Publicado: (2024)
por: Bonneau, Haggai, et al.
Publicado: (2024)
Density Functional Theory Predictions of Derivative Thermodynamic Properties of a Confined Fluid
por: Gor, Gennady Y., et al.
Publicado: (2026)
por: Gor, Gennady Y., et al.
Publicado: (2026)
Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
por: Fredheim, Håkon R., et al.
Publicado: (2025)
por: Fredheim, Håkon R., et al.
Publicado: (2025)
Density diversity in training data governs thermodynamic transferability of machine learning interatomic potentials
por: Kim, Minwoo, et al.
Publicado: (2026)
por: Kim, Minwoo, et al.
Publicado: (2026)
Negative Marginal Densities in Mixed Quantum-Classical Liouville Dynamics
por: Gu, Kai, et al.
Publicado: (2025)
por: Gu, Kai, et al.
Publicado: (2025)
DeepHartree: A Poisson-Coupled Neural Field for Scalable Density Functional Theory
por: Wu, Jiankun, et al.
Publicado: (2026)
por: Wu, Jiankun, et al.
Publicado: (2026)
Semi-Local Exchange-Correlation Approximations in Density Functional Theory
por: Tran, Fabien, et al.
Publicado: (2026)
por: Tran, Fabien, et al.
Publicado: (2026)
Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory
por: Finley, James P.
Publicado: (2005)
por: Finley, James P.
Publicado: (2005)
Classical Density Functional Theory: The Local Density Approximation
por: Jex, Michal, et al.
Publicado: (2023)
por: Jex, Michal, et al.
Publicado: (2023)
Microscopic Theory of Density Scaling: Coarse-Graining in Space and Time
por: Jin, Jaehyeok, et al.
Publicado: (2024)
por: Jin, Jaehyeok, et al.
Publicado: (2024)
Classical and Multiscale Non-equilibrium Thermodynamics
por: Grmela, Miroslav, et al.
Publicado: (2025)
por: Grmela, Miroslav, et al.
Publicado: (2025)
Excited State Densities from Time-Dependent Density Functional Response Theory
por: Baranova, Anna, et al.
Publicado: (2025)
por: Baranova, Anna, et al.
Publicado: (2025)
Open Quantum Dynamics Theory for Coulomb Potentials: Hierarchical Equations of Motion for Atomic Orbitals (AO-HEOM)
por: Zhang, Yankai, et al.
Publicado: (2025)
por: Zhang, Yankai, et al.
Publicado: (2025)
A Verbose Note on Density Functional Theory
por: Liu, Chang
Publicado: (2024)
por: Liu, Chang
Publicado: (2024)
Ensemble Time-Dependent Density Functional Theory
por: Daas, Kimberly J., et al.
Publicado: (2025)
por: Daas, Kimberly J., et al.
Publicado: (2025)
Orbital Energies Are Chemical Potentials in Ground-State Density Functional Theory and Excited-State $Δ$SCF Theory
por: Yang, Weitao, et al.
Publicado: (2024)
por: Yang, Weitao, et al.
Publicado: (2024)
Dynamic Local Symmetry Fluctuations of Electron Density in Halide Perovskites
por: Hylton-Farrington, Colin M., et al.
Publicado: (2024)
por: Hylton-Farrington, Colin M., et al.
Publicado: (2024)
Thermodynamics: Extending and Reconstructing of Classical Theoretical Framework
por: Suye, Tang
Publicado: (2012)
por: Suye, Tang
Publicado: (2012)
Memory Kernel Coupling Theory: Obtain Time Correlation Function from Higher-order Moments
por: Liu, Wei, et al.
Publicado: (2024)
por: Liu, Wei, et al.
Publicado: (2024)
Stochastic Density Functional Theory on Lane Formation in Electric-Field-Driven Ionic Mixtures: Flow-Kernel-Based Formulation
por: Frusawa, Hiroshi
Publicado: (2024)
por: Frusawa, Hiroshi
Publicado: (2024)
The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
por: Dar, Davood, et al.
Publicado: (2022)
por: Dar, Davood, et al.
Publicado: (2022)
Classical and quantum thermodynamics in a non-equilibrium regime: Application to Stirling engine
por: Koyanagi, Shoki, et al.
Publicado: (2024)
por: Koyanagi, Shoki, et al.
Publicado: (2024)
Classical and quantum thermodynamics described as a system-bath model: The dimensionless minimum work principle
por: Koyanagi, Shoki, et al.
Publicado: (2024)
por: Koyanagi, Shoki, et al.
Publicado: (2024)
Density Functional Theory Calculations of the thermochemistry of the dehydration of 2-propanol
por: Mananga, Eugene Stephane, et al.
Publicado: (2024)
por: Mananga, Eugene Stephane, et al.
Publicado: (2024)
Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
por: de Camargo, Alexandre, et al.
Publicado: (2024)
por: de Camargo, Alexandre, et al.
Publicado: (2024)
Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
por: Li, Chen, et al.
Publicado: (2025)
por: Li, Chen, et al.
Publicado: (2025)
A Molecular Density Functional Theory of aqueous electrolytic solution
por: Jeanmairet, Guillaume, et al.
Publicado: (2025)
por: Jeanmairet, Guillaume, et al.
Publicado: (2025)
Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
por: Konecny, Lukas, et al.
Publicado: (2024)
por: Konecny, Lukas, et al.
Publicado: (2024)
Geometric Time-Dependent Density Functional Theory
por: Cancès, Éric, et al.
Publicado: (2026)
por: Cancès, Éric, et al.
Publicado: (2026)
Thermal mean-field theories
por: Gu, Pinhao, et al.
Publicado: (2024)
por: Gu, Pinhao, et al.
Publicado: (2024)
Density Estimation via Binless Multidimensional Integration
por: Carli, Matteo, et al.
Publicado: (2024)
por: Carli, Matteo, et al.
Publicado: (2024)
Stretching bonds in Density Functional Theory without artificial symmetry breaking
por: Shi, Yuming, et al.
Publicado: (2023)
por: Shi, Yuming, et al.
Publicado: (2023)
Enhancing Density Functional Theory for Static Correlation in Large Molecules
por: Gibney, Daniel, et al.
Publicado: (2024)
por: Gibney, Daniel, et al.
Publicado: (2024)
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
por: Seal, Aniruddha, et al.
Publicado: (2025)
por: Seal, Aniruddha, et al.
Publicado: (2025)
Ejemplares similares
-
High-Dimensional Operator Learning for Molecular Density Functional Theory
por: Yang, Jinni, et al.
Publicado: (2024) -
Reliable emulation of complex functionals by active learning with error control
por: Fang, Xinyi, et al.
Publicado: (2022) -
Solution-corrected Constant Potential Model for CO2 Electrocatalysis in Ionic Liquids
por: Sun, Jikai, et al.
Publicado: (2025) -
Static Contact Angles of Mixtures: Classical Density Functional Theory and Experimental Investigation
por: Bursik, Benjamin, et al.
Publicado: (2025) -
Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory
por: Bursik, B., et al.
Publicado: (2025)