Image de couverture de livre

The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Laqua, Henryk, Dittmer, Linus Bjarne, Head-Gordon, Martin
Format:	Preprint
Publié:	2025
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Neural Quantum States and Peaked Molecular Wave Functions: Curse or Blessing?
par: Malyshev, Aleksei, et autres
Publié: (2024)

Coupled-cluster pairing models for radicals with strong correlations
par: Lehtola, Susi, et autres
Publié: (2025)

Gold-Standard Chemical Database 137 (GSCDB137): A diverse set of accurate energy differences for assessing and developing density functionals
par: Liang, Jiashu, et autres
Publié: (2025)

Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
par: Heindel, J. P., et autres
Publié: (2024)

Reaching for the performance limit of hybrid density functional theory for molecular chemistry
par: Liang, Jiashu, et autres
Publié: (2026)

Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
par: Delgado, Alexis A. A., et autres
Publié: (2024)

Near Equivalence of Polarizability and Bond Order Flux Metrics for Describing Covalent Bond Rearrangements
par: Kim, Lukas, et autres
Publié: (2024)

Can Charge Transfer Across C-H...O Hydrogen Bonds Stabilize Oil Droplets in Water?
par: Zhao, Ruoqi, et autres
Publié: (2025)

Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetone
par: Arias-Martinez, Juan E., et autres
Publié: (2023)

Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
par: Yuan, Eric C. -Y., et autres
Publié: (2025)

An improved guess for the variational calculation of charge-transfer excitations in large systems
par: Bogo, Nicola, et autres
Publié: (2025)

Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
par: Kang, Richard, et autres
Publié: (2025)

On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties
par: Ireland, Robbie T., et autres
Publié: (2024)

A static quantum embedding scheme based on coupled cluster theory
par: Shee, Avijit, et autres
Publié: (2024)

Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water
par: Heindel, Joseph P., et autres
Publié: (2024)

The vDZP Basis Set Is Effective For Many Density Functionals
par: Wagen, Corin C., et autres
Publié: (2024)

Spin parameter optimization for spin-polarized extended tight-binding methods
par: Moradi, Siyavash, et autres
Publié: (2024)

The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules
par: LaCour, R. Allen, et autres
Publié: (2026)

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

Quantum Simulations of Chemistry in First Quantization with any Basis Set
par: Georges, Timothy N., et autres
Publié: (2024)

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
par: Surjuse, Kshitijkumar A., et autres
Publié: (2025)

Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction
par: Hatch, Jeffrey P, et autres
Publié: (2024)

Real-time propagation of adaptive sampling selected configuration interaction wave function
par: Shee, Avijit, et autres
Publié: (2024)

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
par: Shee, Avijit, et autres
Publié: (2026)

The Role of Charge in Microdroplet Redox Chemistry
par: Heindel, Joseph P., et autres
Publié: (2024)

Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction
par: Quiton, Stephen Jon, et autres
Publié: (2026)

The Staggered Mesh Method: Accurate Exact Exchange towards the Thermodynamic Limit for Solids
par: Quiton, Stephen Jon, et autres
Publié: (2024)

Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
par: Quiton, Stephen Jon, et autres
Publié: (2025)

The Role of Interfaces and Charge for Chemical Reactivity in Microdroplets
par: LaCour, R. Allen, et autres
Publié: (2024)

Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
par: Pu, Zhichen, et autres
Publié: (2025)

Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
par: Ivanov, Aleksei V., et autres
Publié: (2024)

TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
par: Fan, Cheng, et autres
Publié: (2026)

The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes
par: Talbot, Justin J., et autres
Publié: (2024)

Foundation Models for Atomistic Simulation of Chemistry and Materials
par: Yuan, Eric C. -Y., et autres
Publié: (2025)

Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations
par: Abdullah, Aalim S., et autres
Publié: (2025)

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding
par: Wu, Guanchen, et autres
Publié: (2026)

Basis set extrapolation from the vanishing counterpoise correction condition
par: Fishman, Vladimir, et autres
Publié: (2024)

Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
par: Malbon, Christopher L., et autres
Publié: (2025)

Beyond real: Alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers
par: Tkachenko, Nikolay V., et autres
Publié: (2025)

A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases
par: Szczuczko, Lena, et autres
Publié: (2026)