Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
Fuente:
arXiv
Guardado en:
| Autores principales: | Panchagnula, K., Graf, D., Bryenton, K. R., Tew, D. P., Johnson, E. R., Thom, A. J. W. |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C$_{70}$
por: Panchagnula, K., et al.
Publicado: (2024)
por: Panchagnula, K., et al.
Publicado: (2024)
Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
por: Panchagnula, K., et al.
Publicado: (2024)
por: Panchagnula, K., et al.
Publicado: (2024)
WTMAD-4: A Fair Weighting Scheme for GMTKN55
por: Bryenton, Kyle R., et al.
Publicado: (2025)
por: Bryenton, Kyle R., et al.
Publicado: (2025)
Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
por: Bryenton, Kyle R., et al.
Publicado: (2026)
por: Bryenton, Kyle R., et al.
Publicado: (2026)
The exchange-correlation dipole moment dispersion method
por: Bryenton, Kyle R, et al.
Publicado: (2025)
por: Bryenton, Kyle R, et al.
Publicado: (2025)
Natural Orbital Non-Orthogonal Configuration Interaction
por: Graf, Daniel, et al.
Publicado: (2024)
por: Graf, Daniel, et al.
Publicado: (2024)
Encapsulation-Induced Alignment in Endofullerenes
por: Smucker, Jonathan, et al.
Publicado: (2025)
por: Smucker, Jonathan, et al.
Publicado: (2025)
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
por: Rumson, Adrian F., et al.
Publicado: (2026)
por: Rumson, Adrian F., et al.
Publicado: (2026)
Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory
por: Finley, James P.
Publicado: (2005)
por: Finley, James P.
Publicado: (2005)
Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-Pairing
por: Bian, Xuezhi, et al.
Publicado: (2026)
por: Bian, Xuezhi, et al.
Publicado: (2026)
Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
por: Zhang, Xuan, et al.
Publicado: (2026)
por: Zhang, Xuan, et al.
Publicado: (2026)
Time Evolution of ML-MCTDH Wavefunctions II: Application of the Projector Splitting Integrator
por: Lindoy, Lachlan P., et al.
Publicado: (2021)
por: Lindoy, Lachlan P., et al.
Publicado: (2021)
Time Evolution of ML-MCTDH Wavefunctions I: Gauge Conditions, Basis Functions, and Singularities
por: Lindoy, Lachlan P., et al.
Publicado: (2021)
por: Lindoy, Lachlan P., et al.
Publicado: (2021)
Singlet Geminal Wavefunctions
por: Johnson, Paul A., et al.
Publicado: (2024)
por: Johnson, Paul A., et al.
Publicado: (2024)
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)
Semi-Local Exchange-Correlation Approximations in Density Functional Theory
por: Tran, Fabien, et al.
Publicado: (2026)
por: Tran, Fabien, et al.
Publicado: (2026)
Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
por: Li, Chen, et al.
Publicado: (2025)
por: Li, Chen, et al.
Publicado: (2025)
Understanding Discrepancies of Wavefunction Theories for Large Molecules
por: Schäfer, Tobias, et al.
Publicado: (2024)
por: Schäfer, Tobias, et al.
Publicado: (2024)
Enhancing Density Functional Theory for Static Correlation in Large Molecules
por: Gibney, Daniel, et al.
Publicado: (2024)
por: Gibney, Daniel, et al.
Publicado: (2024)
Spin-free Generalised Normal Ordered Coupled Cluster
por: Lee, Nicholas, et al.
Publicado: (2025)
por: Lee, Nicholas, et al.
Publicado: (2025)
From Wavefunction Sign Structure to Static Correlation
por: Dubecký, Matúš
Publicado: (2025)
por: Dubecký, Matúš
Publicado: (2025)
Ensemble Time-Dependent Density Functional Theory
por: Daas, Kimberly J., et al.
Publicado: (2025)
por: Daas, Kimberly J., et al.
Publicado: (2025)
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
por: Hennefarth, Matthew R., et al.
Publicado: (2024)
por: Hennefarth, Matthew R., et al.
Publicado: (2024)
The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
por: Dar, Davood, et al.
Publicado: (2022)
por: Dar, Davood, et al.
Publicado: (2022)
A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases
por: Szczuczko, Lena, et al.
Publicado: (2026)
por: Szczuczko, Lena, et al.
Publicado: (2026)
Multi-reference coupled cluster theory using the normal ordered exponential ansatz
por: Gunasekera, Alexander, et al.
Publicado: (2024)
por: Gunasekera, Alexander, et al.
Publicado: (2024)
Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory
por: Hennefarth, Matthew R., et al.
Publicado: (2024)
por: Hennefarth, Matthew R., et al.
Publicado: (2024)
Atomic Radial Correlation Energy Density Components
por: Awad, Ibrahim E., et al.
Publicado: (2025)
por: Awad, Ibrahim E., et al.
Publicado: (2025)
Wannier function localisation using Bloch intrinsic atomic orbitals
por: Zhu, Andrew, et al.
Publicado: (2024)
por: Zhu, Andrew, et al.
Publicado: (2024)
Machine Learning Wavefunction
por: Battaglia, Stefano
Publicado: (2022)
por: Battaglia, Stefano
Publicado: (2022)
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)
Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
por: Konecny, Lukas, et al.
Publicado: (2024)
por: Konecny, Lukas, et al.
Publicado: (2024)
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory(DFT): III. Inclusion of Relaxation and Application to LiH
por: Casida, Mark E, et al.
Publicado: (2026)
por: Casida, Mark E, et al.
Publicado: (2026)
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
por: Mirón, Gonzalo Díaz, et al.
Publicado: (2024)
por: Mirón, Gonzalo Díaz, et al.
Publicado: (2024)
Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided
por: Pitman, Samuel J., et al.
Publicado: (2024)
por: Pitman, Samuel J., et al.
Publicado: (2024)
A Verbose Note on Density Functional Theory
por: Liu, Chang
Publicado: (2024)
por: Liu, Chang
Publicado: (2024)
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)
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)
From Densities to Potentials: Benchmarking Local Exchange-Correlation Approximations
por: Ravindran, Visagan, et al.
Publicado: (2025)
por: Ravindran, Visagan, et al.
Publicado: (2025)
Natural Excitation Framework for Defining the External Space: Uncontracted and Internally Contracted Multireference Nonorthogonal Wavefunction Theories
por: Moraes, Matheus M. F., et al.
Publicado: (2025)
por: Moraes, Matheus M. F., et al.
Publicado: (2025)
Ejemplares similares
-
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C$_{70}$
por: Panchagnula, K., et al.
Publicado: (2024) -
Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
por: Panchagnula, K., et al.
Publicado: (2024) -
WTMAD-4: A Fair Weighting Scheme for GMTKN55
por: Bryenton, Kyle R., et al.
Publicado: (2025) -
Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
por: Bryenton, Kyle R., et al.
Publicado: (2026) -
The exchange-correlation dipole moment dispersion method
por: Bryenton, Kyle R, et al.
Publicado: (2025)