Agentic Discovery of Exchange-Correlation Density Functionals
Fuente:
arXiv
Saved in:
| Main Authors: | Duston, Titouan, Liang, Jiashu, Wang, Yuanheng, Gao, Weihao, Wen, Xuelan, Sheng, Nan, Ren, Weiluo, Sun, Yang, Chen, Yixiao |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Spin-Adapted Neural Network Wavefunctions in Real Space
by: Li, Ruichen, et al.
Published: (2025)
by: Li, Ruichen, et al.
Published: (2025)
Conical Intersections and Electronic Momentum As Viewed From Phase Space Electronic Structure Theory
by: Duston, Titouan, et al.
Published: (2025)
by: Duston, Titouan, et al.
Published: (2025)
Symmetry enforced solution of the many-body Schrödinger equation with deep neural network
by: Li, Zhe, et al.
Published: (2024)
by: Li, Zhe, et al.
Published: (2024)
Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory
by: Finley, James P.
Published: (2005)
by: Finley, James P.
Published: (2005)
Can The Mystery of The Born-Oppenheimer Electronic Current Density Be Explained With A Simple Phase Space Electronic Hamiltonian? Yes (And A Lot More Too)
by: Tao, Zhen, et al.
Published: (2024)
by: Tao, Zhen, et al.
Published: (2024)
Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation
by: Jiang, Du, et al.
Published: (2025)
by: Jiang, Du, et al.
Published: (2025)
Symmetry Breaking as Predicted by a Phase Space Hamiltonian with a Spin Coriolis Potential
by: Bradbury, Nadine C., et al.
Published: (2025)
by: Bradbury, Nadine C., et al.
Published: (2025)
Local Pseudopotential Unlocks the True Potential of Neural Network-based Quantum Monte Carlo
by: Fu, Weizhong, et al.
Published: (2025)
by: Fu, Weizhong, et al.
Published: (2025)
Semi-Local Exchange-Correlation Approximations in Density Functional Theory
by: Tran, Fabien, et al.
Published: (2026)
by: Tran, Fabien, et al.
Published: (2026)
A Conceptual Shift In Our Understanding of Degenerate Radical Spin Systems: Spin-Rotation Coupling Turned On Its Head
by: Peng, Linqing, et al.
Published: (2026)
by: Peng, Linqing, et al.
Published: (2026)
A phase-space view of vibrational energies without the Born-Oppenheimer framework
by: Bian, Xuezhi, et al.
Published: (2024)
by: Bian, Xuezhi, et al.
Published: (2024)
Towards A Transferable Acceleration Method for Density Functional Theory
by: Liu, Zhe, et al.
Published: (2025)
by: Liu, Zhe, et al.
Published: (2025)
A particle view of many-body electronic structure with neural network wavefunction
by: Wang, Zichen, et al.
Published: (2025)
by: Wang, Zichen, 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)
Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics
by: Tao, Zhen, et al.
Published: (2024)
by: Tao, Zhen, et al.
Published: (2024)
The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics
by: Bian, Xuezhi, et al.
Published: (2025)
by: Bian, Xuezhi, et al.
Published: (2025)
ChemNavigator: Agentic AI Discovery of Design Rules for Organic Photocatalysts
by: Peivaste, Iman, et al.
Published: (2026)
by: Peivaste, Iman, et al.
Published: (2026)
A Phase Space Approach to Vibrational Circular Dichroism
by: Duston, Titouan, et al.
Published: (2024)
by: Duston, Titouan, et al.
Published: (2024)
Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
by: Khanna, Vaibhav, et al.
Published: (2025)
by: Khanna, Vaibhav, et al.
Published: (2025)
Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
by: Sun, Liang, et al.
Published: (2025)
by: Sun, Liang, et al.
Published: (2025)
Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework
by: Wu, Xiaojie, et al.
Published: (2024)
by: Wu, Xiaojie, et al.
Published: (2024)
Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
by: Wang, Yuanheng, et al.
Published: (2024)
by: Wang, Yuanheng, et al.
Published: (2024)
Investigating CO Adsorption on Cu(111) and Rh(111) Surfaces Using Machine Learning Exchange-Correlation Functionals
by: Liang, Xinyuan, et al.
Published: (2025)
by: Liang, Xinyuan, et al.
Published: (2025)
Local Exchange-Correlation Potentials by Density Inversion in Solids
by: Ravindran, Visagan, et al.
Published: (2024)
by: Ravindran, Visagan, et al.
Published: (2024)
Deep learning quantum Monte Carlo for solids
by: Qian, Yubing, et al.
Published: (2024)
by: Qian, Yubing, et al.
Published: (2024)
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)
Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional
by: Monino, Enzo, et al.
Published: (2026)
by: Monino, Enzo, et al.
Published: (2026)
From Densities to Potentials: Benchmarking Local Exchange-Correlation Approximations
by: Ravindran, Visagan, et al.
Published: (2025)
by: Ravindran, Visagan, et al.
Published: (2025)
THEMol dataset: Torsion, Hessian, and Energy of Molecules
by: Liang, Jiashu, et al.
Published: (2026)
by: Liang, Jiashu, et al.
Published: (2026)
Emergent Wigner phases in moiré superlattice from deep learning
by: Li, Xiang, et al.
Published: (2024)
by: Li, Xiang, et al.
Published: (2024)
Permutation invariant multi-scale full quantum neural network wavefunction
by: Cai, Pengzhen, et al.
Published: (2026)
by: Cai, Pengzhen, et al.
Published: (2026)
Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
by: Panchagnula, K., et al.
Published: (2025)
by: Panchagnula, K., et al.
Published: (2025)
MolSculpt: Sculpting 3D Molecular Geometries from Chemical Syntax
by: Chen, Zhanpeng, et al.
Published: (2025)
by: Chen, Zhanpeng, et al.
Published: (2025)
High-Dimensional Operator Learning for Molecular Density Functional Theory
by: Yang, Jinni, et al.
Published: (2024)
by: Yang, Jinni, et al.
Published: (2024)
Electron Correlation by Exchange Mapping in Electronic Structure Calculations
by: Whitten, Jerry L.
Published: (2025)
by: Whitten, Jerry L.
Published: (2025)
DGLD: Domain-Gated Latent Diffusion for the Discovery of Novel Energetic Materials
by: Aperstein, Yehudit, et al.
Published: (2026)
by: Aperstein, Yehudit, et al.
Published: (2026)
FunctionalAgent: Towards end-to-end on-top functional design
by: Chen, Yuhao, et al.
Published: (2026)
by: Chen, Yuhao, et al.
Published: (2026)
Gold-Standard Chemical Database 137 (GSCDB137): A diverse set of accurate energy differences for assessing and developing density functionals
by: Liang, Jiashu, et al.
Published: (2025)
by: Liang, Jiashu, et al.
Published: (2025)
Reaching for the performance limit of hybrid density functional theory for molecular chemistry
by: Liang, Jiashu, et al.
Published: (2026)
by: Liang, Jiashu, et al.
Published: (2026)
Similar Items
-
Spin-Adapted Neural Network Wavefunctions in Real Space
by: Li, Ruichen, et al.
Published: (2025) -
Conical Intersections and Electronic Momentum As Viewed From Phase Space Electronic Structure Theory
by: Duston, Titouan, et al.
Published: (2025) -
Symmetry enforced solution of the many-body Schrödinger equation with deep neural network
by: Li, Zhe, et al.
Published: (2024) -
Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory
by: Finley, James P.
Published: (2005) -
Can The Mystery of The Born-Oppenheimer Electronic Current Density Be Explained With A Simple Phase Space Electronic Hamiltonian? Yes (And A Lot More Too)
by: Tao, Zhen, et al.
Published: (2024)