ArticleJournal of chemical theory and computation2022
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.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 24 citations in OpenAlex.
- The Hartree-Fock Exchange for Crystalline Systems: The Implementation with an (Journal of chemical theory and computation · 2026Article
- Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals.Journal of chemical theory and computation · 2025Article
- Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO.Frontiers in chemistry · 2023Article
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Authors and funding
5 authors at 3 institutions in 1 country.
Funding
Abstract
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the Gaussian planewave (GPW) density fitting, our algorithm achieves a 1-2 orders of magnitude speedup compared to conventional GPW algorithms. Since our algorithm is well suited for simulations with large basis sets, we applied it to 12 hybrid density functionals with pseudopotentials and a large uncontracted basis set to assess their performance on band gaps of 25 simple solids near the basis set limit. The largest calculation performed in this work involves 16 electrons and 350 basis functions in the unit cell utilizing a 6 × 6 × 6
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