Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Forschungspapier

Kinetic-Energy Density-Functional Theory on a Lattice

MPG-Autoren
/persons/resource/persons194588

Theophilou,  I.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons223166

Buchholz,  F.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons193068

Eich,  F. G.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons30964

Ruggenthaler,  M.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;

Externe Ressourcen
Volltexte (beschränkter Zugriff)
Für Ihren IP-Bereich sind aktuell keine Volltexte freigegeben.
Volltexte (frei zugänglich)

1803.10823.pdf
(Preprint), 942KB

Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

Theophilou, I., Buchholz, F., Eich, F. G., Ruggenthaler, M., & Rubio, A. (2018). Kinetic-Energy Density-Functional Theory on a Lattice.


Zitierlink: https://hdl.handle.net/21.11116/0000-0001-B27B-C
Zusammenfassung
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicitly in a density-functional approach already simple approximation strategies lead to very accurate results. Here we promote the kinetic-energy density to a fundamental variable along side the density and show for specific cases (analytically and numerically) that there is a one-to-one correspondence between the external pair of on-site potential and site-dependent hopping and the internal pair of density and kinetic-energy density. Based on this mapping we establish two unknown effective fields, the mean-field exchange-correlation potential and the mean-field exchange-correlation hopping, that force the keKS system to generate the same kinetic-energy density and density as the fully interacting one. We show, by a decomposition based on the equations of motions for the density and the kinetic-energy density, that we can construct simple orbital-dependent functionals that outperform the corresponding exact-exchange Kohn-Sham (KS) approximation of standard density-functional theory. We do so by considering the exact KS and keKS systems and compare the unknown correlation contributions as well as by comparing self-consistent calculations based on the mean-field exchange for the keKS and the exact-exchange for the KS system, respectively.