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Single-particle energies and density of states in density functional theory

van Aggelen, H. and Chan, G. K.-L. (2015) Single-particle energies and density of states in density functional theory. Molecular Physics, 113 (13-14). pp. 2018-2025. ISSN 0026-8976.

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Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn– Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange– correlation functional has no dependence on the superfluid density. The Kohn– Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

Item Type:Article
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Chan, G. K.-L.0000-0001-8009-6038
Additional Information:© 2015 Taylor & Francis. H. van Aggelen greatly appreciates support from FWO-Flanders (Research Foundation – Flanders).
Funding AgencyGrant Number
Fonds Wetenschappelijk Onderzoek - Vlaanderen (FWO)UNSPECIFIED
Subject Keywords:density functional theory; orbital energies; bandgaps; ionisation potentials and electron affinities
Issue or Number:13-14
Record Number:CaltechAUTHORS:20161222-074102874
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73124
Deposited By: Donna Wrublewski
Deposited On:22 Dec 2016 17:08
Last Modified:03 Oct 2019 16:24

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