Imagen de Portada

Extending the definition of atomic basis sets to atoms with fractional nuclear charge

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autor principal:	Domenichini, Giorgio
Formato:	Preprint
Publicado:	2024
Materias:	Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Adaptive atomic basis sets
por: Khan, Danish, et al.
Publicado: (2024)

Importance profiles. Visualization of atomic basis set requirements
por: Lehtola, Susi
Publicado: (2023)

Molecular Hessian matrices from a machine learning random forest regression algorithm
por: Domenichini, Giorgio, et al.
Publicado: (2023)

Alchemical diastereomers from antisymmetric alchemical perturbations
por: von Lilienfeld, O. Anatole, et al.
Publicado: (2023)

Alchemical geometry relaxation
por: Domenichini, Giorgio, et al.
Publicado: (2022)

An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
por: Lara, Anthony O., et al.
Publicado: (2025)

Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
por: Surjuse, Kshitijkumar A., et al.
Publicado: (2026)

pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
por: Fishman, Vladimir, et al.
Publicado: (2026)

On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
por: Mehta, Nisha, et al.
Publicado: (2023)

All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
por: Jeszenszki, Péter, et al.
Publicado: (2021)

Effects of the delocalized charge distribution in trapped ion-atom collisions
por: Shi, Ruiren, et al.
Publicado: (2025)

Hybrid gausslet/Gaussian basis sets
por: Qiu, Yiheng, et al.
Publicado: (2021)

Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets
por: Schrader, Simon Elias, et al.
Publicado: (2024)

opt-DDAP: Optimisable density-derived atomic point charges via automatic differentiation
por: H., Mohith, et al.
Publicado: (2026)

Data-driven complete basis set limit estimates from a minimal auxiliary basis
por: Grimblat, Nicolas, et al.
Publicado: (2026)

Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
por: Traore, Diata, et al.
Publicado: (2024)

Compact Gaussian basis sets for stochastic DFT calculations
por: Fabian, Marcel David, et al.
Publicado: (2025)

Direct three-body atom recombination: halogen atoms
por: Koots, Rian, et al.
Publicado: (2025)

Magnetic shielding in the atomic hydrogen anion
por: Kilich, Tymon, et al.
Publicado: (2025)

SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem
por: Gunde, Miha, et al.
Publicado: (2024)

Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
por: Pasquier, Rémi, et al.
Publicado: (2025)

Extended Donnan model for ion partitioning in charged nanopores
por: Wang, R., et al.
Publicado: (2024)

Alchemical insights into approximately quadratic energies of iso-electronic atoms
por: Krug, Simon León, et al.
Publicado: (2024)

Method-independent cusps for atomic orbitals in quantum Monte Carlo
por: Quady, Trine Kay, et al.
Publicado: (2024)

Unifying reciprocal and real space atomic dynamics in dilute gases
por: Moon, Jaeyun
Publicado: (2026)

Microscopic view of materials properties of liquids: An atomic scale perspective
por: Moon, Jaeyun
Publicado: (2026)

Does basis set superposition error significantly affect post-CCSD(T) corrections?
por: Fishman, Vladimir, et al.
Publicado: (2024)

Double-hybrid density-functional theory with density-based basis-set correction
por: Znaïda, Aurore, et al.
Publicado: (2025)

Controlling molecular dynamics by exciting atoms in a cavity
por: Csehi, András, et al.
Publicado: (2024)

Fast adaptive discontinuous basis sets for electronic structure
por: Pan, Yulong, et al.
Publicado: (2025)

Predicting complete basis set limit quasiparticle energies from triple-$ζ$ calculations
por: Baum, Dario, et al.
Publicado: (2025)

Full Quantum dynamics study for H atom scattering from graphene
por: Shi, Lei, et al.
Publicado: (2024)

Machine learning models for atom-diatom reactions across isotopologues
por: Julian, Daniel, et al.
Publicado: (2024)

Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework
por: Dickinson, Joseph A., et al.
Publicado: (2026)

A bivariational, stable and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets
por: Højlund, Mads Greisen, et al.
Publicado: (2024)

Real-time nuclear-electronic orbital time-dependent density functional theory with a constrained traveling proton basis
por: Boyer, Nicholas J., et al.
Publicado: (2026)

Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer
por: Fay, Thomas P., et al.
Publicado: (2024)

Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
por: Ehlert, Sebastian, et al.
Publicado: (2025)

An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems
por: Priya, Priya, et al.
Publicado: (2025)

Modified Marrone-Treanor dissociation model: formulation and benchmarking for diatom/atom mixtures
por: Chaudhry, Ross S., et al.
Publicado: (2025)