ArticleJournal of computational chemistry2022
Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theory.
Article in Journal of computational chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Plasmonic Coupling Effects in Metal Clusters Supported over TiOThe journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Damped Linear Response TDDFT with Range-Separated Functionals and Density Fitting.The journal of physical chemistry. A · 2025Article
- A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series AuThe journal of physical chemistry. A · 2023Article
- What Contributes to the Measured Chiral Optical Response of the Glutathione-Protected AuACS nano · 2023Article
- Toward Pair Atomic Density Fitting for Correlation Energies with Benchmark Accuracy.Journal of chemical theory and computation · 2023Article
- Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theory.Journal of computational chemistry · 2022Article
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3 authors.
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Abstract
A new set of auxiliary basis function suitable to fit the induced electron density is presented. Such set has been optimized in order to furnish accurate absorption spectra using the complex polarizability algorithm of time-dependent density functional theory (TDDFT). An automatic procedure has been set up, able, thanks to the definition of suitable descriptors, to evaluate the resemblance of the auxiliary basis-dependent calculated spectra with respect to a reference. In this way, it has been possible to reduce the size of the basis set maximizing the basis set accuracy. Thanks to the choice to employ a collection of molecules for each element, such basis has proven transferable to molecules outside the collection. The final sets are therefore much more accurate and smaller than the previously optimized ones and have been already included in the database of the last release of the AMS suite of programs. The availability of the present new set will allow to improve drastically the applicability range of the polTDDFT method with higher accuracy and less computational effort.
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