Analyzing Band Gaps in Ensemble Density Functional Theory using Thermodynamic Limits of Finite One-Dimensional Model Systems
Fuente:
arXiv
Saved in:
| Main Authors: | Kenning, Gregory G. V., Leano, Remi J., Strubbe, David A. |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
by: Leano, Remi J., et al.
Published: (2024)
by: Leano, Remi J., et al.
Published: (2024)
Computation of the expectation value of the spin operator $\hat{S}^2$ for the Spin-Flip Bethe-Salpeter Equation
by: Barker, Bradford A., et al.
Published: (2024)
by: Barker, Bradford A., et al.
Published: (2024)
Geometric Time-Dependent Density Functional Theory
by: Cancès, Éric, et al.
Published: (2026)
by: Cancès, Éric, et al.
Published: (2026)
How Semilocal Are Semilocal Density Functional Approximations? -Tackling Self-Interaction Error in One-Electron Systems
by: Ramasamy, Akilan, et al.
Published: (2024)
by: Ramasamy, Akilan, et al.
Published: (2024)
Noise Reduction of Stochastic Density Functional Theory for Metals
by: Vu, Jake P., et al.
Published: (2024)
by: Vu, Jake P., et al.
Published: (2024)
Geometrical Perspective on Spin-Lattice Density-Functional Theory
by: Penz, Markus, et al.
Published: (2024)
by: Penz, Markus, et al.
Published: (2024)
Perspective on Moreau-Yosida Regularization in Density-Functional Theory
by: Penz, Markus, et al.
Published: (2025)
by: Penz, Markus, et al.
Published: (2025)
Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
by: Manukovsky, Nurit, et al.
Published: (2024)
by: Manukovsky, Nurit, et al.
Published: (2024)
Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
by: Zhang, Boqin, et al.
Published: (2025)
by: Zhang, Boqin, et al.
Published: (2025)
Ensemble Time-Dependent Density Functional Theory
by: Daas, Kimberly J., et al.
Published: (2025)
by: Daas, Kimberly J., et al.
Published: (2025)
Energy Window Augmented Plane Waves Approach to Density Functional Theory
by: Goldstein, Garry
Published: (2024)
by: Goldstein, Garry
Published: (2024)
Acrylamide Conformers: A Revision of Published Density Functional Theory Studies
by: Scott, William, et al.
Published: (2026)
by: Scott, William, et al.
Published: (2026)
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)
Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
by: Wang, Yu-Yang, et al.
Published: (2024)
by: Wang, Yu-Yang, 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)
Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes
by: Ramanjanappa, Satwik, et al.
Published: (2024)
by: Ramanjanappa, Satwik, et al.
Published: (2024)
Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory
by: Chowdhury, Shah Tanvir ur Rahman, et al.
Published: (2021)
by: Chowdhury, Shah Tanvir ur Rahman, et al.
Published: (2021)
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)
by: Hossain, Sk Mujaffar, et al.
Published: (2025)
SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
by: Tian, Tian, et al.
Published: (2024)
by: Tian, Tian, et al.
Published: (2024)
Machine Learning, Density Functional Theory, and Experiments to Understand the Photocatalytic Reduction of CO$_2$ by CuPt/TiO$_2$
by: Sumaria, Vaidish, et al.
Published: (2024)
by: Sumaria, Vaidish, et al.
Published: (2024)
Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
by: Moldabekov, Zhandos A., et al.
Published: (2025)
by: Moldabekov, Zhandos A., et al.
Published: (2025)
Predicting Methane Adsorption in Metal-Substituted MOFs: A Comparative Study between Density Functional Theory and Machine Learning
by: Aljamal, Karim, et al.
Published: (2025)
by: Aljamal, Karim, et al.
Published: (2025)
Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
by: Abidin, Azim Fitri Zainul, et al.
Published: (2024)
by: Abidin, Azim Fitri Zainul, et al.
Published: (2024)
High-Dimensional Operator Learning for Molecular Density Functional Theory
by: Yang, Jinni, et al.
Published: (2024)
by: Yang, Jinni, et al.
Published: (2024)
Implementation of time-dependent Hartree-Fock in real space
by: Panta, Uday, et al.
Published: (2024)
by: Panta, Uday, et al.
Published: (2024)
Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
by: Zhang, Xuan, et al.
Published: (2026)
by: Zhang, Xuan, et al.
Published: (2026)
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
by: Shin, Hyeondeok, et al.
Published: (2024)
by: Shin, Hyeondeok, et al.
Published: (2024)
Exciton-Phonon Coupling in Single Band-Gap Engineered ZnCdSe-Dot/CdS-Rod Nanocrystals
by: Johst, Florian, et al.
Published: (2024)
by: Johst, Florian, et al.
Published: (2024)
Dirac Fermions and Flat Bands in Phosphorus Carbide Nanotubes: Structural and Quantum Phase Transitions in a Quasi-One-Dimensional Material
by: Sharma, Shivam, et al.
Published: (2025)
by: Sharma, Shivam, et al.
Published: (2025)
Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
by: Dang, Diem Thi-Xuan, et al.
Published: (2024)
by: Dang, Diem Thi-Xuan, et al.
Published: (2024)
Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
by: Chai, Ziwei, et al.
Published: (2024)
by: Chai, Ziwei, et al.
Published: (2024)
Unifying Chemical and Electrochemical Thermodynamics of Electrodes
by: Yao, Archie Mingze, et al.
Published: (2025)
by: Yao, Archie Mingze, et al.
Published: (2025)
Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
by: Fredheim, Håkon R., et al.
Published: (2025)
by: Fredheim, Håkon R., et al.
Published: (2025)
Gaussian basis sets for all-electron excited-state calculations of large molecules
by: Pasquier, Rémi, et al.
Published: (2025)
by: Pasquier, Rémi, et al.
Published: (2025)
Gap edge eigenpairs from density matrix purification using moments of the Dirac distribution
by: Truflandier, Lionel Alexandre
Published: (2026)
by: Truflandier, Lionel Alexandre
Published: (2026)
Addressing the Band Gap Problem with a Machine-Learned Exchange Functional
by: Bystrom, Kyle, et al.
Published: (2024)
by: Bystrom, Kyle, et al.
Published: (2024)
Polaron-Driven Spin Funneling through Rashba-Split Bands in Mixed-Phase Quasi-Two-Dimensional Ruddlesden-Popper Perovskites
by: Sarkar, Sushovan, et al.
Published: (2025)
by: Sarkar, Sushovan, et al.
Published: (2025)
Time-Dependent Density Functional Theory Simulation for Analyzing Neutralization Process of Hydrogen Ion Injected onto Tungsten Surfaces
by: Toda, Yuto, et al.
Published: (2024)
by: Toda, Yuto, et al.
Published: (2024)
Thermodynamics of Ionic Thermoelectrics for Low-Grade Heat Harvesting
by: Qian, Xin, et al.
Published: (2024)
by: Qian, Xin, et al.
Published: (2024)
Thermodynamic Stability and Hydrogen Bonds in Mixed Halide Perovskites
by: Camayo-Gutierrez, Liz, et al.
Published: (2026)
by: Camayo-Gutierrez, Liz, et al.
Published: (2026)
Similar Items
-
Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
by: Leano, Remi J., et al.
Published: (2024) -
Computation of the expectation value of the spin operator $\hat{S}^2$ for the Spin-Flip Bethe-Salpeter Equation
by: Barker, Bradford A., et al.
Published: (2024) -
Geometric Time-Dependent Density Functional Theory
by: Cancès, Éric, et al.
Published: (2026) -
How Semilocal Are Semilocal Density Functional Approximations? -Tackling Self-Interaction Error in One-Electron Systems
by: Ramasamy, Akilan, et al.
Published: (2024) -
Noise Reduction of Stochastic Density Functional Theory for Metals
by: Vu, Jake P., et al.
Published: (2024)