Zobrazeno 1 - 10
of 1 216
pro vyhledávání: '"Hodgson, M"'
Autor:
Hodgson, M. J. P.
Publikováno v:
Phys. Rev. A 104, 032803 (2021)
Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the Kohn-Sham (
Externí odkaz:
http://arxiv.org/abs/2104.04588
Publikováno v:
Phys. Rev. A 103, 012806 (2021)
Capturing the discontinuous shift by $\Delta$ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, $E_\mathrm{g}$, from the Kohn-Sham (KS) gap, $\varepsilon_\mathrm{g}$, within KS density func
Externí odkaz:
http://arxiv.org/abs/2010.05642
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are unreliable for
Externí odkaz:
http://arxiv.org/abs/2008.12029
Autor:
Mehta, Suril S., Elizabeth Hodgson, M., Lunn, Ruth M., Ashley, Claire E., Arroyave, Whitney D., Sandler, Dale P., White, Alexandra J.
Publikováno v:
In Environment International August 2023 178
Autor:
Hodgson, M. J. P., Wetherell, J.
Publikováno v:
Phys. Rev. A 101, 032502 (2020)
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS approach ca
Externí odkaz:
http://arxiv.org/abs/1909.02510
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
Publikováno v:
J. Phys. Chem. Lett. 2017, 8, 24, 5974-5980
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack the jump experienced by the exact xc potential as the number of electron
Externí odkaz:
http://arxiv.org/abs/1706.00586
Publikováno v:
Phys. Rev. B 93, 155146 (2016)
Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as steps in the exact xc potential are known to be necessary for yielding acc
Externí odkaz:
http://arxiv.org/abs/1603.04816
Publikováno v:
Journal of Physics: Condensed Matter 30 065901 (2018)
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can vary cons
Externí odkaz:
http://arxiv.org/abs/1505.07687
Publikováno v:
Phys. Rev. B 90, 241107(R) (2014)
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron localizat
Externí odkaz:
http://arxiv.org/abs/1409.5666