Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
Fuente:
arXiv
Saved in:
| Main Authors: | Wang, Yu-Yang, Chai, Jeng-Da |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Finite-Temperature Thermally-Assisted-Occupation Density Functional Theory, Ab Initio Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics Methods
by: Li, Shaozhi, et al.
Published: (2025)
by: Li, Shaozhi, et al.
Published: (2025)
Geometrical Perspective on Spin-Lattice Density-Functional Theory
by: Penz, Markus, et al.
Published: (2024)
by: Penz, Markus, 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)
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)
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)
Jeff = 1/2 Diamond Magnet CaCo2TeO6: A Pathway toward New Spin Physics and Quantum Functions
by: Huai, Xudong, et al.
Published: (2025)
by: Huai, Xudong, et al.
Published: (2025)
Enhancing Spin Coherence of Optically-Addressed Molecular Qubit by Nuclear Spin Hyperpolarization
by: Li, Boning, et al.
Published: (2026)
by: Li, Boning, et al.
Published: (2026)
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)
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)
Photon Many-body Dispersion: an Exchange-correlation Functional for Strongly Coupled Light-matter Systems
by: Tasci, Cankut, et al.
Published: (2024)
by: Tasci, Cankut, 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)
Analyzing Band Gaps in Ensemble Density Functional Theory using Thermodynamic Limits of Finite One-Dimensional Model Systems
by: Kenning, Gregory G. V., et al.
Published: (2026)
by: Kenning, Gregory G. V., 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)
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
by: Li, Rui, et al.
Published: (2026)
by: Li, Rui, et al.
Published: (2026)
Basis set generation and optimization in the NISQ era with Quiqbox.jl
by: Wang, Weishi, et al.
Published: (2022)
by: Wang, Weishi, et al.
Published: (2022)
Geometric Time-Dependent Density Functional Theory
by: Cancès, Éric, et al.
Published: (2026)
by: Cancès, Éric, et al.
Published: (2026)
Mind the Gap: From Resolving Theoretical Foundations of Chiral(ity)-Induced Spin Selectivity to Pioneering Implementations in Quantum Sensing
by: Foo, Yan Xi, et al.
Published: (2025)
by: Foo, Yan Xi, et al.
Published: (2025)
Perspective on Moreau-Yosida Regularization in Density-Functional Theory
by: Penz, Markus, et al.
Published: (2025)
by: Penz, Markus, et al.
Published: (2025)
Simultaneous Superconducting and Topological Properties in Mg-Li Electrides at High Pressures
by: Wang, D., et al.
Published: (2025)
by: Wang, D., et al.
Published: (2025)
Spin migration in density functional theory: energy, potential and density perspectives
by: Hayman, Alon, et al.
Published: (2024)
by: Hayman, Alon, 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)
Local fermion-to-qudit mappings: a practical recipe for four-level systems
by: Carobene, Rodolfo, et al.
Published: (2024)
by: Carobene, Rodolfo, et al.
Published: (2024)
Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
by: Kundu, Arpan, et al.
Published: (2024)
by: Kundu, Arpan, et al.
Published: (2024)
Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation
by: Bhattacharyya, Srijan, et al.
Published: (2024)
by: Bhattacharyya, Srijan, et al.
Published: (2024)
Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
by: Li, Rui, et al.
Published: (2024)
by: Li, Rui, et al.
Published: (2024)
Cavity-Born Oppenheimer Approximation for Molecules and Materials via Electric Field Response
by: Bonini, John, et al.
Published: (2024)
by: Bonini, John, et al.
Published: (2024)
Multi-GPU RI-HF Energies and Analytic Gradients $-$ Towards High Throughput Ab Initio Molecular Dynamics
by: Stocks, Ryan, et al.
Published: (2024)
by: Stocks, Ryan, et al.
Published: (2024)
Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters
by: Palethorpe, Elise, et al.
Published: (2024)
by: Palethorpe, Elise, et al.
Published: (2024)
Light-Matter Response in Non-Relativistic Quantum Electrodynamics: Quantum Modifications of Maxwell's Equations
by: Flick, Johannes, et al.
Published: (2018)
by: Flick, Johannes, et al.
Published: (2018)
After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective
by: Stroschein, Timothy, et al.
Published: (2026)
by: Stroschein, Timothy, et al.
Published: (2026)
Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations
by: Gaul, Konstantin
Published: (2026)
by: Gaul, Konstantin
Published: (2026)
Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree-Fock Method
by: Ralli, Alexis, et al.
Published: (2025)
by: Ralli, Alexis, et al.
Published: (2025)
Classically Prepared, Quantumly Evolved: Hybrid Algorithm for Molecular Spectra
by: Santini, Alessandro, et al.
Published: (2025)
by: Santini, Alessandro, et al.
Published: (2025)
Machine learning the derivative discontinuity of density-functional theory
by: Gedeon, Johannes, et al.
Published: (2021)
by: Gedeon, Johannes, et al.
Published: (2021)
Super-Poissonian Squeezed Light in the Ground State of Strongly Coupled Light-matter Systems
by: Tasci, Cankut, et al.
Published: (2025)
by: Tasci, Cankut, et al.
Published: (2025)
Extending spin-lattice relaxation theory to three-phonon processes
by: Chanda, Nilanjana, et al.
Published: (2026)
by: Chanda, Nilanjana, et al.
Published: (2026)
Spin dependent fluorescence mediated by anti-symmetric exchange in triplet exciton pairs
by: Sun, Yan, et al.
Published: (2025)
by: Sun, Yan, et al.
Published: (2025)
Enhancing Density Functional Theory for Static Correlation in Large Molecules
by: Gibney, Daniel, et al.
Published: (2024)
by: Gibney, Daniel, et al.
Published: (2024)
Universal Metallic Surface States in Electride
by: Wang, Dan, et al.
Published: (2024)
by: Wang, Dan, et al.
Published: (2024)
Energy Window Augmented Plane Waves Approach to Density Functional Theory
by: Goldstein, Garry
Published: (2024)
by: Goldstein, Garry
Published: (2024)
Similar Items
-
Finite-Temperature Thermally-Assisted-Occupation Density Functional Theory, Ab Initio Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics Methods
by: Li, Shaozhi, et al.
Published: (2025) -
Geometrical Perspective on Spin-Lattice Density-Functional Theory
by: Penz, Markus, 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) -
Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
by: Chai, Ziwei, et al.
Published: (2024) -
Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
by: Dang, Diem Thi-Xuan, et al.
Published: (2024)