:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Wu, Jiankun, Fan, Jinming, Qian, Chao, Zhou, Shaodong
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2604.22669
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

MesoNet: A Fundamental Principle for Multi-Representation Learning in Complex Chemical Systems
by: Fan, Jinming, et al.
Published: (2025)

ChemFlow:A Hierarchical Neural Network for Multiscale Representation Learning in Chemical Mixtures
by: Fan, Jinming, et al.
Published: (2026)

Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
by: Hillers-Bendtsen, Andreas Erbs, et al.
Published: (2025)

Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
by: Yao, Yi-Fan, et al.
Published: (2024)

Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
by: Fredheim, Håkon R., et al.
Published: (2025)

Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory
by: Pan, Runtong, et al.
Published: (2025)

Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
by: Shen, Yang, et al.
Published: (2026)

Orbital Energies Are Chemical Potentials in Ground-State Density Functional Theory and Excited-State $Δ$SCF Theory
by: Yang, Weitao, et al.
Published: (2024)

A Verbose Note on Density Functional Theory
by: Liu, Chang
Published: (2024)

High-Dimensional Operator Learning for Molecular Density Functional Theory
by: Yang, Jinni, et al.
Published: (2024)

Ensemble Time-Dependent Density Functional Theory
by: Daas, Kimberly J., et al.
Published: (2025)

Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
by: Hossain, Sk Mujaffar, et al.
Published: (2025)

Coupling Molecular Density Functional Theory with Converged Selected Configuration Interaction Methods to Study Excited states in Aqueous Solution
by: Labat, Maxime, et al.
Published: (2024)

A Molecular Density Functional Theory of aqueous electrolytic solution
by: Jeanmairet, Guillaume, et al.
Published: (2025)

Excited State Densities from Time-Dependent Density Functional Response Theory
by: Baranova, Anna, et al.
Published: (2025)

Numerically Stable Resonating Hartree-Fock
by: Miller, Ericka Roy, et al.
Published: (2024)

Density Functional Theory Calculations of the thermochemistry of the dehydration of 2-propanol
by: Mananga, Eugene Stephane, et al.
Published: (2024)

Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
by: de Camargo, Alexandre, et al.
Published: (2024)

Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
by: Li, Chen, et al.
Published: (2025)

Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
by: Konecny, Lukas, et al.
Published: (2024)

Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
by: Panchagnula, K., et al.
Published: (2025)

Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning
by: Zhang, He, et al.
Published: (2023)

Semi-Local Exchange-Correlation Approximations in Density Functional Theory
by: Tran, Fabien, et al.
Published: (2026)

Restoring the Conical Intersection Topology using Convex Density Functional Theory
by: Rossi, Federico, et al.
Published: (2026)

Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
by: Slattery, Samuel A., 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)

Geometric Time-Dependent Density Functional Theory
by: Cancès, Éric, et al.
Published: (2026)

Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
by: Zhang, Xuan, et al.
Published: (2026)

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)

Stretching bonds in Density Functional Theory without artificial symmetry breaking
by: Shi, Yuming, et al.
Published: (2023)

Real-Time Time-Dependent Density Functional Theory for Pump-Probe Spectroscopies
by: Moitra, Torsha
Published: (2026)

Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

Sensitivity of Coupled Cluster Electronic Properties on the Reference Determinant: Can Kohn-Sham Orbitals Be More Beneficial than Hartree-Fock Orbitals?
by: Benedek, Zsolt, et al.
Published: (2021)

Surrogate Functionals for Machine-Learned Orbital-Free Density Functional Theory
by: Remme, Roman, et al.
Published: (2026)

Implementation of time-dependent Hartree-Fock in real space
by: Panta, Uday, et al.
Published: (2024)

Scalable learning of potentials to predict time-dependent Hartree-Fock dynamics
by: Bhat, Harish S., et al.
Published: (2024)

Noise Reduction of Stochastic Density Functional Theory for Metals
by: Vu, Jake P., et al.
Published: (2024)

FSIM: A Pedagogical and Extensible HPC Framework for the Hartree-Fock Method
by: Vera, Mario Hernández
Published: (2025)

Enhancing Density Functional Theory for Static Correlation in Large Molecules
by: Gibney, Daniel, et al.
Published: (2024)

Geometrical Perspective on Spin-Lattice Density-Functional Theory
by: Penz, Markus, et al.
Published: (2024)