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The exact Hohenberg-Kohn functional for a lattice model

AuthorsDimitrov, Tanja; Appel, H.; Rubio, Angel
Issue Date2014
CitationDPG Spring Meeting (2014)
AbstractStandard local exchange-correlation and semi-local functionals in ground-state density functional theory are known for their shortcomings in describing correct charge transfer, dissociation energies of molecular ions, and barriers of chemical reactions. To understand the failures of approximate functionals and to gain insight into the behavior of the exact functional, we investigate the exact solution of the many-body Schrödinger equation for a lattice model. Using exact diagonalization, we explicitely construct the exact Hohenberg-Kohn functional and the mapping from densities to wavefunctions. Besides the normal inter-system derivative discontinuity widely discussed in the density-functional theory community, we observe a new feature of the exact functional in the low-density limit. This "intra-system derivative discontinuity" resembles the inter-system derivative discontinuity, but is within the system. The description of many physical phenomena linked to charge-transfer processes (both in the static and dynamical regimes) require a proper account of this "intra-system derivative discontinuity".
DescriptionTrabajo presentado al: "Deutsche Physikalische Gesellschaft Spring Meeting" celebrado en Dresden (Alemania) del 30 de marzo al 4 de Abril de 2014.
Publisher version (URL)http://dresden14.dpg-tagungen.de/index.html?lang=en&
Appears in Collections:(CFM) Comunicaciones congresos
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