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Range-separated hybrid functionals in the density functional-based tight-binding method

Lutsker, Vitalij (2015) Range-separated hybrid functionals in the density functional-based tight-binding method. PhD, Universität Regensburg.

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Date of publication of this fulltext: 10 Aug 2015 13:02

Abstract (English)

Density functional-based tight-binding (DFTB) is a versatile, computationally efficient approximate electronic structure method, which is successfully applied in solid-state physics and chemistry. As an approximate Kohn-Sham density functional theory (DFT) it naturally inherits the flaws of the approximate local or gradient-corrected exchange-correlation functionals used for practical ...

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Translation of the abstract (German)

Dichtefunktionalbasiertes tight-binding (density functional-based tight-binding, DFTB) ist ein vielseitiges, recheneffizientes Näherungsverfahren zur Bestimmung der elektronischen Struktur, welches in Festkörperphysik und Chemie erfolgreich angewandt wird. Als approximierte Dichtefunktionaltheorie (DFT) erbt es natürlicherweise die Mängel der approximierten lokalen oder gradientenkorrigierten ...

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Item type:Thesis of the University of Regensburg (PhD)
Date:10 August 2015
Referee:Prof. Dr. Thomas Niehaus
Date of exam:23 July 2015
Institutions:Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus
Keywords:DFTB, approximate DFT, range-separated hybrid functionals, delocalization problem, bond-length alternation, fundamental gap, static polarizability, polarons
Dewey Decimal Classification:500 Science > 530 Physics
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:32265
Owner only: item control page

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