ArticleThe Journal of chemical physics2021
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors.
Article in The Journal of chemical physics, 2021. 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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Who cites it
6 citing papers in PubMed.
- Accelerated Discovery of Cost-Effective Photoabsorber Materials for Near-Infrared (λ = 1600 nm) Photodetector Applications.ACS materials Au · 2026Article
- Spectroscopic investigation of size-dependent COPhysical chemistry chemical physics : PCCP · 2024Article
- All-Electron Plane-Wave Electronic Structure Calculations.Journal of chemical theory and computation · 2023Article
- Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit.Journal of chemical theory and computation · 2022Article
- Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2.The Journal of chemical physics · 2022Article
- Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors.The Journal of chemical physics · 2021Article
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6 authors.
Funding
Abstract
Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based simulations over a variety of solids. In this work, we report a GTO-based implementation for solids and apply it to address the basis set convergence issue. We employ a simple strategy to generate large uncontracted (unc) GTO basis sets that we call the unc-def2-GTH sets. These basis sets exhibit systematic improvement toward the basis set limit as well as good transferability based on application to a total of 43 simple semiconductors. Most notably, we found the BSIE of unc-def2-QZVP-GTH to be smaller than 0.7 mE
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