Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Elmaslmane, A. R."'
Publikováno v:
Phys. Rev. Materials 2, 040801 (2018)
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the admixture of H
Externí odkaz:
http://arxiv.org/abs/1803.11076
We present a computationally efficient and predictive methodology for modeling the formation and properties of electron and hole polarons in solids. Through a nonempirical and self-consistent optimization of the fraction of Hartree–Fock exchange (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::073ae278fa5bdf785c4b94a771986b67
https://eprints.whiterose.ac.uk/133150/8/acs.jctc.8b00199.pdf
https://eprints.whiterose.ac.uk/133150/8/acs.jctc.8b00199.pdf
Autor:
Elmaslmane AR; Department of Physics , University of York , Heslington , York YO10 5DD , United Kingdom., Watkins MB; School of Mathematics and Physics , University of Lincoln , Brayford Pool, Lincoln LN6 7TS , United Kingdom., McKenna KP; Department of Physics , University of York , Heslington , York YO10 5DD , United Kingdom.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2018 Jul 10; Vol. 14 (7), pp. 3740-3751. Date of Electronic Publication: 2018 Jun 21.
