English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

In this work, we developed and showcased the occ-RI-K algorithm to computethe exact exchange contribution in density functional calculations of solidsnear the basis set limit. Within the gaussian planewave (GPW) density fitting,our algorithm achieves a 1-2 orders of magnitude speedup compared toconventional GPW algorithms. Since our algorithm is well-suited for simulationswith large basis sets, we applied it to 12 hybrid density functionals withpseudopotentials and a large uncontracted basis set to assess their performanceon band gaps of 25 simple solids near the basis set limit. The largestcalculation performed in this work involves 16 electrons and 350 basisfunctions in the unit cell utilizing a 6x6x6 k-mesh. With 20-27\% exactexchange, global hybrid functionals (B3LYP, PBE0, revPBE0, B97-3, SCAN0)perform similarly with a root-mean-square-deviation (RMSD) of 0.61-0.77 eVwhile other global hybrid functionals such as M06-2X (2.02 eV) and MN15 (1.05eV) show higher RMSD due to their increased fraction of exact exchange. Ashort-range hybrid functional, HSE achieves a similar RMSD (0.76 eV) but showsa noticeable underestimation of band gaps due to the complete lack oflong-range exchange. We found that two combinatorially optimizedrange-separated hybrid functionals, $\omega$B97X-rV (3.94 eV) and$\omega$B97M-rV (3.40 eV), and the two other range separated hybridfunctionals, CAM-B3LYP (2.41 eV) and CAM-QTP01 (4.16 eV), significantlyoverestimate the band gap because of their high fraction of long-range exactexchange. Given the failure of $\omega$B97X-rV and $\omega$B97M-rV, we have yetto find a density functional that offers consistent performance for bothmolecules and solids. Our algorithm development and density functionalassessment will serve as a stepping stone towards developing more accuratehybrid functionals and applying them to practical applications.

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