Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
Fuente:
arXiv
Guardado en:
| Autores principales: | Ponra, Abraham, Bakasa, Carolyne, Etindele, Anne Justine, Casida, Mark E. |
|---|---|
| Formato: | Preprint |
| Publicado: |
2023
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)
por: Casida, Mark E., et al.
Publicado: (2025)
por: Casida, Mark E., et al.
Publicado: (2025)
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)
Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model
por: Etindele, Anne Justine, et al.
Publicado: (2024)
por: Etindele, Anne Justine, et al.
Publicado: (2024)
Multilevel DFT Response Theory
por: Barlini, Alberto, et al.
Publicado: (2026)
por: Barlini, Alberto, et al.
Publicado: (2026)
Information encoding in spherical DFT
por: Samuels, Sol, et al.
Publicado: (2025)
por: Samuels, Sol, et al.
Publicado: (2025)
Diagrammatic Simplification of Linearized Coupled Cluster Theory
por: Carter-Fenk, Kevin
Publicado: (2025)
por: Carter-Fenk, Kevin
Publicado: (2025)
Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
por: Gubler, Moritz, et al.
Publicado: (2024)
por: Gubler, Moritz, et al.
Publicado: (2024)
Towards A Transferable Acceleration Method for Density Functional Theory
por: Liu, Zhe, et al.
Publicado: (2025)
por: Liu, Zhe, et al.
Publicado: (2025)
End-to-End Differentiable Learning of a Single Functional for DFT and Linear-Response TDDFT
por: Zhang, Xiaoyu
Publicado: (2026)
por: Zhang, Xiaoyu
Publicado: (2026)
Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT to 3MC Transition-State Barrier for [Ru(N N)3]2+ Polypyridine Complexes in CH3CN
por: Darghouth, Ala Aldin M. H. M., et al.
Publicado: (2024)
por: Darghouth, Ala Aldin M. H. M., et al.
Publicado: (2024)
Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional
por: Monino, Enzo, et al.
Publicado: (2026)
por: Monino, Enzo, et al.
Publicado: (2026)
A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark
por: Mandal, Sujan, et al.
Publicado: (2025)
por: Mandal, Sujan, et al.
Publicado: (2025)
Compact Gaussian basis sets for stochastic DFT calculations
por: Fabian, Marcel David, et al.
Publicado: (2025)
por: Fabian, Marcel David, et al.
Publicado: (2025)
Acceleration without Disruption: DFT Software as a Service
por: Ju, Fusong, et al.
Publicado: (2024)
por: Ju, Fusong, et al.
Publicado: (2024)
Examining the Impact of Local Condition Violations on Energy Computations in DFT
por: Khanna, Vaibhav, et al.
Publicado: (2024)
por: Khanna, Vaibhav, et al.
Publicado: (2024)
Excited States from Restricted Open Shell Plane-Wave DFT
por: Sahre, Michael J., et al.
Publicado: (2026)
por: Sahre, Michael J., et al.
Publicado: (2026)
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
por: Kuryla, Domantas, et al.
Publicado: (2025)
por: Kuryla, Domantas, et al.
Publicado: (2025)
Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties
por: Hapka, Michał, et al.
Publicado: (2026)
por: Hapka, Michał, et al.
Publicado: (2026)
Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design
por: Mashak, Dominic, et al.
Publicado: (2025)
por: Mashak, Dominic, et al.
Publicado: (2025)
DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
por: Midgley, Laurence I., et al.
Publicado: (2026)
por: Midgley, Laurence I., et al.
Publicado: (2026)
New investigation of the electronic and structural properties of (Mg,Ti)-doped and co-doped ZnO structures: A DFT and DFT+U study
por: Ahmedbowba, Sidi, et al.
Publicado: (2025)
por: Ahmedbowba, Sidi, et al.
Publicado: (2025)
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
por: Bogo, Nicola, et al.
Publicado: (2024)
por: Bogo, Nicola, et al.
Publicado: (2024)
Automated Analysis of DFT Output Files for Molecular Descriptor Extraction and Reactivity Modeling
por: Huang, Yu-Chien, et al.
Publicado: (2026)
por: Huang, Yu-Chien, et al.
Publicado: (2026)
Photofragmentation of cyclobutanone at 200 nm: TD-DFT vs CASSCF electron diffraction
por: Daría, Alberto Martín Santa, et al.
Publicado: (2024)
por: Daría, Alberto Martín Santa, et al.
Publicado: (2024)
Simulating Ionized States in Realistic Chemical Environments With Algebraic Diagrammatic Construction Theory and Polarizable Embedding
por: Serna, James D., et al.
Publicado: (2024)
por: Serna, James D., et al.
Publicado: (2024)
Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/$GW$ and Wave Function Methods
por: Knysh, Iryna, et al.
Publicado: (2024)
por: Knysh, Iryna, et al.
Publicado: (2024)
Stable and Accurate Orbital-Free DFT Powered by Machine Learning
por: Remme, Roman, et al.
Publicado: (2025)
por: Remme, Roman, et al.
Publicado: (2025)
Core-Excited States and X-Ray Absorption Spectra From Multireference Algebraic Diagrammatic Construction Theory
por: Mazin, Ilia M., et al.
Publicado: (2023)
por: Mazin, Ilia M., et al.
Publicado: (2023)
Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic Correlation
por: Majumder, Rajat, et al.
Publicado: (2024)
por: Majumder, Rajat, et al.
Publicado: (2024)
Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study
por: Kouam, Steve Cabrel Teguia, et al.
Publicado: (2025)
por: Kouam, Steve Cabrel Teguia, et al.
Publicado: (2025)
A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem
por: Chakraborty, Sudipta, et al.
Publicado: (2025)
por: Chakraborty, Sudipta, 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)
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)
Synergistic Acceleration of Adsorbent Material Development by DFT and ML for CO2 Capture
por: Jianjun Cai, et al.
Publicado: (2025)
por: Jianjun Cai, et al.
Publicado: (2025)
On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study
por: Wu, Haide, et al.
Publicado: (2023)
por: Wu, Haide, et al.
Publicado: (2023)
Symmetry and reactivity of $π$-systems in electric and magnetic fields: a perspective from conceptual DFT
por: Wibowo-Teale, Meilani, et al.
Publicado: (2024)
por: Wibowo-Teale, Meilani, et al.
Publicado: (2024)
DFT study of ionic liquids adsorption on circumcoronene shaped graphene
por: Ruzanov, Anton, et al.
Publicado: (2017)
por: Ruzanov, Anton, et al.
Publicado: (2017)
Investigating the Effects of K Species on V2O5‐WO3/TiO2 Catalyst: A DFT‐Supported Comparative Analysis of Poisoning Methods
por: Zulfiqar Ali, et al.
Publicado: (2025)
por: Zulfiqar Ali, 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)
Ejemplares similares
-
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)
por: Casida, Mark E., et al.
Publicado: (2025) -
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) -
Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model
por: Etindele, Anne Justine, et al.
Publicado: (2024) -
Multilevel DFT Response Theory
por: Barlini, Alberto, et al.
Publicado: (2026) -
Information encoding in spherical DFT
por: Samuels, Sol, et al.
Publicado: (2025)