Screened exchange
WebWe present two new exchange-correlation functionals for hybrid Kohn-Sham electronic structure calculations based on the nonseparable functional form introduced recently in the N12 and MN12-L functionals but now with the addition of screened Hartree-Fock exchange. WebMay 28, 2012 · These functionals are defined by an overall fraction of Fock exchange and a length scale for exchange screening. We systematically examine this two-parameter space to assess the performance of hybrid screened exchange (sX) functionals and to determine a balance between improving accuracy and reducing the screening length, which can …
Screened exchange
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WebMay 24, 2016 · Abstract. We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock … WebThis paper presents calculations of the band structures of some important oxide semiconductors and insulators, using the screened exchange method and the weighted density approximation, which give improved band gaps.
WebMay 31, 2012 · These functionals are defined by an overall fraction of Fock exchange and a length scale for exchange screening. We systematically examine this two-parameter space to assess the performance of hybrid screened exchange (sX) functionals and to determine a balance between improving accuracy and reducing the screening length, which can … WebJun 10, 2016 · The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less …
WebHere, we present a screened-exchange (SX) density functional, M06-SX, that is especially designed to have good accuracy for both solid-state physics and chemical applications with less computational cost than full Hartree–Fock exchange. WebAug 1, 2010 · The screened exchange (SX) hybrid functional, which mixes a Thomas-Fermi screened Hartree-Fock exchange into the local-density approximation (LDA), is applied to …
WebSep 2, 2024 · Herein, we demonstrate an accurate and effective low-rank approximation to accelerate non-self-consistent GW (G 0 W 0) calculations under the static Coulomb hole …
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