Image de couverture de livre

Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Chowdhury, Shah Tanvir ur Rahman, Perdew, John P.
Format:	Preprint
Publié:	2021
Sujets:	Chemical Physics Materials Science Computational Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

On the Origins of Spontaneous Spherical Symmetry-Breaking in Open-Shell Atoms Through Polymer Self-Consistent Field Theory
par: LeMaitre, Phil A., et autres
Publié: (2022)

Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
par: Wang, Yu-Yang, et autres
Publié: (2024)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
par: Zhang, Boqin, et autres
Publié: (2025)

Noise Reduction of Stochastic Density Functional Theory for Metals
par: Vu, Jake P., et autres
Publié: (2024)

Effect of the Gradient of the Spin-Polarization in Density Functional Approximations
par: Maniar, Rohan, et autres
Publié: (2025)

A Strain-Engineered 0D/1D Heterojunction of InVO4/Cu-TbFeO3 for High- Selectivity CO2 Photoreduction
par: Rahman, Muneeb ur
Publié: (2025)

Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
par: Abidin, Azim Fitri Zainul, et autres
Publié: (2024)

Geometric Time-Dependent Density Functional Theory
par: Cancès, Éric, et autres
Publié: (2026)

Dynamic Local Symmetry Fluctuations of Electron Density in Halide Perovskites
par: Hylton-Farrington, Colin M., et autres
Publié: (2024)

Geometrical Perspective on Spin-Lattice Density-Functional Theory
par: Penz, Markus, et autres
Publié: (2024)

Perspective on Moreau-Yosida Regularization in Density-Functional Theory
par: Penz, Markus, et autres
Publié: (2025)

Energy Window Augmented Plane Waves Approach to Density Functional Theory
par: Goldstein, Garry
Publié: (2024)

Acrylamide Conformers: A Revision of Published Density Functional Theory Studies
par: Scott, William, et autres
Publié: (2026)

ΔSCF Excitation Energies Up a Ladder of Ground-State Density Functionals
par: Pollack, Ethan, et autres
Publié: (2025)

Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes
par: Ramanjanappa, Satwik, et autres
Publié: (2024)

Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
par: Gopidi, Harshan Reddy, et autres
Publié: (2025)

Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
par: Leano, Remi J., et autres
Publié: (2024)

Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
par: Manukovsky, Nurit, et autres
Publié: (2024)

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

Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
par: Sun, Liang, et autres
Publié: (2025)

Kinetically Trapped Nanocrystals with Symmetry-Preserving Shapes
par: Bassani, Carlos L., et autres
Publié: (2024)

Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
par: Huang, Yike, et autres
Publié: (2026)

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
par: Tian, Tian, et autres
Publié: (2024)

Predicting Methane Adsorption in Metal-Substituted MOFs: A Comparative Study between Density Functional Theory and Machine Learning
par: Aljamal, Karim, et autres
Publié: (2025)

Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
par: Moldabekov, Zhandos A., et autres
Publié: (2025)

Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
par: Zhang, Xuan, et autres
Publié: (2026)

Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
par: Wang, Yuanheng, et autres
Publié: (2024)

Machine Learning, Density Functional Theory, and Experiments to Understand the Photocatalytic Reduction of CO$_2$ by CuPt/TiO$_2$
par: Sumaria, Vaidish, et autres
Publié: (2024)

Analyzing Band Gaps in Ensemble Density Functional Theory using Thermodynamic Limits of Finite One-Dimensional Model Systems
par: Kenning, Gregory G. V., et autres
Publié: (2026)

How Semilocal Are Semilocal Density Functional Approximations? -Tackling Self-Interaction Error in One-Electron Systems
par: Ramasamy, Akilan, et autres
Publié: (2024)

Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
par: Bazantes, Jorge Vega, et autres
Publié: (2026)

Entropic Trapping of Hard Spheres in Spherical Confinement
par: Bommineni, Praveen K., et autres
Publié: (2026)

Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
par: Dang, Diem Thi-Xuan, et autres
Publié: (2024)

DFT and Model Hamiltonian Study of Optoelectronic Properties of Some Low-Symmetry Graphene Quantum Dots
par: Das, Samayita, et autres
Publié: (2024)

Breakdown of Magic Numbers in Spherical Confinement
par: Wang, Junwei, et autres
Publié: (2025)

Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
par: Moldabekov, Zhandos A., et autres
Publié: (2024)

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials
par: Dutta, Soumajit, et autres
Publié: (2025)

Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
par: Krondorfer, Johannes K., et autres
Publié: (2025)

Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search
par: Subramanian, Akshay, et autres
Publié: (2024)

Permeation of hydrogen across graphdiyne: molecular dynamics vs. quantum simulations and role of membrane motion
par: Rodríguez, Mateo, et autres
Publié: (2026)