Stretching bonds in Density Functional Theory without artificial symmetry breaking
Fuente:
arXiv
Guardado en:
| Autores principales: | Shi, Yuming, Shi, Yi, Wasserman, Adam |
|---|---|
| Formato: | Preprint |
| Publicado: |
2023
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
por: Li, Tianbo, et al.
Publicado: (2024)
por: Li, Tianbo, et al.
Publicado: (2024)
Semi-Local Exchange-Correlation Approximations in Density Functional Theory
por: Tran, Fabien, et al.
Publicado: (2026)
por: Tran, Fabien, et al.
Publicado: (2026)
Enhancing Density Functional Theory for Static Correlation in Large Molecules
por: Gibney, Daniel, et al.
Publicado: (2024)
por: Gibney, Daniel, et al.
Publicado: (2024)
Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory
por: Pan, Runtong, et al.
Publicado: (2025)
por: Pan, Runtong, et al.
Publicado: (2025)
Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
por: Fredheim, Håkon R., et al.
Publicado: (2025)
por: Fredheim, Håkon R., et al.
Publicado: (2025)
Applying the Liouville-Lanczos Method of Time-Dependent Density-Functional Theory to Warm Dense Matter
por: Moldabekov, Zhandos A., et al.
Publicado: (2025)
por: Moldabekov, Zhandos A., et al.
Publicado: (2025)
Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
por: Wang, Yu-Yang, et al.
Publicado: (2024)
por: Wang, Yu-Yang, et al.
Publicado: (2024)
Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved
por: Dar, Davood B., et al.
Publicado: (2024)
por: Dar, Davood B., et al.
Publicado: (2024)
Multi-messenger tracking of coherence loss during bond breaking
por: Wang, Tian, et al.
Publicado: (2025)
por: Wang, Tian, et al.
Publicado: (2025)
Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
por: Ni, Anton Z., et al.
Publicado: (2025)
por: Ni, Anton Z., et al.
Publicado: (2025)
Density functional benchmark for quadruple hydrogen bonds
por: Ahmed, Usman, et al.
Publicado: (2025)
por: Ahmed, Usman, et al.
Publicado: (2025)
Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory
por: Chowdhury, Shah Tanvir ur Rahman, et al.
Publicado: (2021)
por: Chowdhury, Shah Tanvir ur Rahman, et al.
Publicado: (2021)
Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
por: Yao, Yi-Fan, et al.
Publicado: (2024)
por: Yao, Yi-Fan, et al.
Publicado: (2024)
Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
por: Zhang, Boqin, et al.
Publicado: (2025)
por: Zhang, Boqin, et al.
Publicado: (2025)
SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
por: Tian, Tian, et al.
Publicado: (2024)
por: Tian, Tian, et al.
Publicado: (2024)
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
por: Chen, Xin, et al.
Publicado: (2024)
por: Chen, Xin, et al.
Publicado: (2024)
Phyllotactic structures in radially growing spatial symmetry breaking systems
por: Facchini, Giulio, et al.
Publicado: (2024)
por: Facchini, Giulio, et al.
Publicado: (2024)
Ultrafast probing of isotope-induced explciit symmetry breaking in ethylene
por: Nardi, Alessandro Nicola, et al.
Publicado: (2025)
por: Nardi, Alessandro Nicola, et al.
Publicado: (2025)
Environmentally driven symmetry-breaking quenches dual fluorescence in proflavine
por: Hunter, Kye E., et al.
Publicado: (2024)
por: Hunter, Kye E., et al.
Publicado: (2024)
Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
por: Moldabekov, Zhandos A., et al.
Publicado: (2025)
por: Moldabekov, Zhandos A., et al.
Publicado: (2025)
A Verbose Note on Density Functional Theory
por: Liu, Chang
Publicado: (2024)
por: Liu, Chang
Publicado: (2024)
Ensemble Time-Dependent Density Functional Theory
por: Daas, Kimberly J., et al.
Publicado: (2025)
por: Daas, Kimberly J., et al.
Publicado: (2025)
MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum Chemistry
por: Lee, Siwoo, et al.
Publicado: (2025)
por: Lee, Siwoo, et al.
Publicado: (2025)
ΔSCF Excitation Energies Up a Ladder of Ground-State Density Functionals
por: Pollack, Ethan, et al.
Publicado: (2025)
por: Pollack, Ethan, et al.
Publicado: (2025)
Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
por: Fouda, Adam E. A., et al.
Publicado: (2025)
por: Fouda, Adam E. A., et al.
Publicado: (2025)
Excited State Densities from Time-Dependent Density Functional Response Theory
por: Baranova, Anna, et al.
Publicado: (2025)
por: Baranova, Anna, et al.
Publicado: (2025)
Analyzing Band Gaps in Ensemble Density Functional Theory using Thermodynamic Limits of Finite One-Dimensional Model Systems
por: Kenning, Gregory G. V., et al.
Publicado: (2026)
por: Kenning, Gregory G. V., et al.
Publicado: (2026)
Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
por: Sun, Liang, et al.
Publicado: (2025)
por: Sun, Liang, et al.
Publicado: (2025)
Kinetic energy density functional based on electron distribution on the energy coordinate to describe covalent bond
por: Takahashi, Hideaki
Publicado: (2025)
por: Takahashi, Hideaki
Publicado: (2025)
High-Dimensional Operator Learning for Molecular Density Functional Theory
por: Yang, Jinni, et al.
Publicado: (2024)
por: Yang, Jinni, et al.
Publicado: (2024)
Density Functional Theory Calculations of the thermochemistry of the dehydration of 2-propanol
por: Mananga, Eugene Stephane, et al.
Publicado: (2024)
por: Mananga, Eugene Stephane, et al.
Publicado: (2024)
Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
por: de Camargo, Alexandre, et al.
Publicado: (2024)
por: de Camargo, Alexandre, et al.
Publicado: (2024)
Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
por: Li, Chen, et al.
Publicado: (2025)
por: Li, Chen, et al.
Publicado: (2025)
A Molecular Density Functional Theory of aqueous electrolytic solution
por: Jeanmairet, Guillaume, et al.
Publicado: (2025)
por: Jeanmairet, Guillaume, et al.
Publicado: (2025)
Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
por: Konecny, Lukas, et al.
Publicado: (2024)
por: Konecny, Lukas, et al.
Publicado: (2024)
Localized intrinsic bond orbitals decode correlated charge migration dynamics
por: Wahyutama, Imam S., et al.
Publicado: (2026)
por: Wahyutama, Imam S., et al.
Publicado: (2026)
Full symmetry-breaking of electronic and nuclear dynamics for low attosecond resolution of electronic chirality
por: Xu, Tianlv, et al.
Publicado: (2026)
por: Xu, Tianlv, et al.
Publicado: (2026)
Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
por: Shen, Yang, et al.
Publicado: (2026)
por: Shen, Yang, et al.
Publicado: (2026)
Restoring the Conical Intersection Topology using Convex Density Functional Theory
por: Rossi, Federico, et al.
Publicado: (2026)
por: Rossi, Federico, et al.
Publicado: (2026)
Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
por: Slattery, Samuel A., et al.
Publicado: (2024)
por: Slattery, Samuel A., et al.
Publicado: (2024)
Ejemplares similares
-
Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
por: Li, Tianbo, et al.
Publicado: (2024) -
Semi-Local Exchange-Correlation Approximations in Density Functional Theory
por: Tran, Fabien, et al.
Publicado: (2026) -
Enhancing Density Functional Theory for Static Correlation in Large Molecules
por: Gibney, Daniel, et al.
Publicado: (2024) -
Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory
por: Pan, Runtong, et al.
Publicado: (2025) -
Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
por: Fredheim, Håkon R., et al.
Publicado: (2025)