Kinetic energy density functional based on electron distribution on the energy coordinate to describe covalent bond
Fuente:
arXiv
Guardado en:
| Autor principal: | Takahashi, Hideaki |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Correlated reaction coordinate motion produces non-additive rate enhancement for electron and energy transfer in multi-acceptor structures
por: Nuomin, Hanggai, et al.
Publicado: (2025)
por: Nuomin, Hanggai, et al.
Publicado: (2025)
Mapping vacancy and bonding electron distributions around aluminium nanovoids
por: Nakashima, Philip N. H., et al.
Publicado: (2025)
por: Nakashima, Philip N. H., et al.
Publicado: (2025)
η-ensemble path integral Monte Carlo approach to the free energy of the warm dense electron gas and the uniform electron liquid
por: Dornheim, Tobias, et al.
Publicado: (2024)
por: Dornheim, Tobias, et al.
Publicado: (2024)
A Simple and Accurate Method for Computing Optimized Effective Potentials for Exact Exchange Energy
por: Takahashi, Hideaki
Publicado: (2024)
por: Takahashi, Hideaki
Publicado: (2024)
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
por: Traore, Diata, et al.
Publicado: (2024)
por: Traore, Diata, et al.
Publicado: (2024)
Gold-Standard Chemical Database 137 (GSCDB137): A diverse set of accurate energy differences for assessing and developing density functionals
por: Liang, Jiashu, et al.
Publicado: (2025)
por: Liang, Jiashu, et al.
Publicado: (2025)
Effect of molecular and electronic geometries on the electronic density in FLO-SIC
por: Liebing, Simon, et al.
Publicado: (2022)
por: Liebing, Simon, et al.
Publicado: (2022)
Dynamic electron correlation energy for multireference wavefunction methods from one- and two-electron reduced density matrices
por: Hapka, Michał, et al.
Publicado: (2026)
por: Hapka, Michał, et al.
Publicado: (2026)
Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
por: Moldabekov, Zhandos A., et al.
Publicado: (2025)
por: Moldabekov, Zhandos A., et al.
Publicado: (2025)
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non covalent interaction energies in the A24 dataset
por: Lambie, S., et al.
Publicado: (2025)
por: Lambie, S., et al.
Publicado: (2025)
Multiple charge transfer driven complex reaction dynamics: covalent bonding meets van der Waals interactions
por: Dong, Ruichao, et al.
Publicado: (2025)
por: Dong, Ruichao, et al.
Publicado: (2025)
Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem
por: Contant, Damian, et al.
Publicado: (2025)
por: Contant, Damian, et al.
Publicado: (2025)
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
por: Kelley, Michelle M., et al.
Publicado: (2024)
por: Kelley, Michelle M., et al.
Publicado: (2024)
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
por: Kanungo, Bikash, et al.
Publicado: (2024)
por: Kanungo, Bikash, et al.
Publicado: (2024)
Exchange energies with forces in density-functional theory
por: Tancogne-Dejean, Nicolas, et al.
Publicado: (2022)
por: Tancogne-Dejean, Nicolas, et al.
Publicado: (2022)
Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions
por: Nakano, Kousuke, et al.
Publicado: (2024)
por: Nakano, Kousuke, et al.
Publicado: (2024)
Reduced Dynamical Maps in Finite Temperature Vibronic Coupling Models via Choi Matrices: Numerical Methods and Applications
por: Borrelli, Raffaele, et al.
Publicado: (2026)
por: Borrelli, Raffaele, et al.
Publicado: (2026)
Spin migration in density functional theory: energy, potential and density perspectives
por: Hayman, Alon, et al.
Publicado: (2024)
por: Hayman, Alon, et al.
Publicado: (2024)
Adaptive energy reference for machine-learning models of the electronic density of states
por: How, Wei Bin, et al.
Publicado: (2024)
por: How, Wei Bin, et al.
Publicado: (2024)
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
por: Champagne, Aurélie, et al.
Publicado: (2025)
por: Champagne, Aurélie, et al.
Publicado: (2025)
The dawn of alchemical free-energy methods in biomolecular simulations
por: Macuglia, Daniele, et al.
Publicado: (2025)
por: Macuglia, Daniele, et al.
Publicado: (2025)
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
por: Gałyńska, Marta, et al.
Publicado: (2024)
por: Gałyńska, Marta, et al.
Publicado: (2024)
Machine learning the two-electron reduced density matrix in molecules and condensed phases
por: B., Jessica A. Martinez, et al.
Publicado: (2026)
por: B., Jessica A. Martinez, et al.
Publicado: (2026)
$GW$+2SOSEX self-energy made positive semi-definite
por: Bruneval, Fabien, et al.
Publicado: (2025)
por: Bruneval, Fabien, et al.
Publicado: (2025)
Alchemical insights into approximately quadratic energies of iso-electronic atoms
por: Krug, Simon León, et al.
Publicado: (2024)
por: Krug, Simon León, et al.
Publicado: (2024)
Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
por: Schobert, Arne, et al.
Publicado: (2023)
por: Schobert, Arne, et al.
Publicado: (2023)
Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theory
por: Gibney, Daniel, et al.
Publicado: (2025)
por: Gibney, Daniel, et al.
Publicado: (2025)
Transferability and interpretability of vibrational normalizing-flow coordinates
por: Vogt, Emil, et al.
Publicado: (2025)
por: Vogt, Emil, et al.
Publicado: (2025)
Pyridyl-functionalized tripod molecules on Au(111): Interplay between H-bonding and metal coordination
por: Mohammad, Sajjan, et al.
Publicado: (2024)
por: Mohammad, Sajjan, et al.
Publicado: (2024)
Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
por: Hapka, Michał, et al.
Publicado: (2025)
por: Hapka, Michał, et al.
Publicado: (2025)
Exchange-correlation energy from Green's functions
por: Crisostomo, Steven, et al.
Publicado: (2024)
por: Crisostomo, Steven, et al.
Publicado: (2024)
Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
por: Navarro-Rodríguez, Sara, et al.
Publicado: (2026)
por: Navarro-Rodríguez, Sara, et al.
Publicado: (2026)
Low-energy electron attachment to $\text{NO}_2$: absolute cross sections
por: Lozano, Ana I., et al.
Publicado: (2026)
por: Lozano, Ana I., et al.
Publicado: (2026)
Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surface
por: Espinosa-Garcia, Joaquin, et al.
Publicado: (2023)
por: Espinosa-Garcia, Joaquin, et al.
Publicado: (2023)
Generalized convolutional many body distribution functional representations
por: Khan, Danish, et al.
Publicado: (2024)
por: Khan, Danish, et al.
Publicado: (2024)
Deriving effective electrode-ion interactions from free-energy profiles at electrochemical interfaces
por: Roncoroni, Fabrice, et al.
Publicado: (2025)
por: Roncoroni, Fabrice, et al.
Publicado: (2025)
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
por: Bazantes, Jorge Vega, et al.
Publicado: (2026)
por: Bazantes, Jorge Vega, et al.
Publicado: (2026)
Stretching bonds in Density Functional Theory without artificial symmetry breaking
por: Shi, Yuming, et al.
Publicado: (2023)
por: Shi, Yuming, et al.
Publicado: (2023)
Direct unconstrained optimization of excited states in density functional theory
por: Pham, Hanh D. M., et al.
Publicado: (2025)
por: Pham, Hanh D. M., et al.
Publicado: (2025)
iMapD: intrinsic Map Dynamics exploration for uncharted effective free energy landscapes
por: Chiavazzo, Eliodoro, et al.
Publicado: (2016)
por: Chiavazzo, Eliodoro, et al.
Publicado: (2016)
Ejemplares similares
-
Correlated reaction coordinate motion produces non-additive rate enhancement for electron and energy transfer in multi-acceptor structures
por: Nuomin, Hanggai, et al.
Publicado: (2025) -
Mapping vacancy and bonding electron distributions around aluminium nanovoids
por: Nakashima, Philip N. H., et al.
Publicado: (2025) -
η-ensemble path integral Monte Carlo approach to the free energy of the warm dense electron gas and the uniform electron liquid
por: Dornheim, Tobias, et al.
Publicado: (2024) -
A Simple and Accurate Method for Computing Optimized Effective Potentials for Exact Exchange Energy
por: Takahashi, Hideaki
Publicado: (2024) -
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
por: Traore, Diata, et al.
Publicado: (2024)