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Lorenz, Marco ; Maschio, Lorenzo ; Usvyat, Denis ; Schütz, Martin

Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids

Lorenz, Marco, Maschio, Lorenzo , Usvyat, Denis und Schütz, Martin (2012) Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids. Journal of Chemical Physics 137, S. 204119.

Veröffentlichungsdatum dieses Volltextes: 24 Okt 2016 14:12
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.34754


Zusammenfassung

We present a density fitted local configuration interaction singles (CIS) method for calculating optical bandgaps in 3D-periodic systems. We employ an Ewald technique to carry out infinite lattice summations for the exciton-exciton interaction, and robust product-density specific local density fitting in direct space for the electron-hole interaction. Moreover, we propose an alternative to the ...

We present a density fitted local configuration interaction singles (CIS) method for calculating optical bandgaps in 3D-periodic systems. We employ an Ewald technique to carry out infinite lattice summations for the exciton-exciton interaction, and robust product-density specific local density fitting in direct space for the electron-hole interaction. Moreover, we propose an alternative to the usual cyclic model with Born-von Karman periodic boundary conditions, the so called Wigner-Seitz supercell truncated infinite model, which exhibits much improved convergence of the CIS excitation energy with respect to the size of the supercell. Test calculations on a series of prototypical systems demonstrate that the method at the present stage can be used to calculate the excitonic bandgaps of 3D periodic systems with up to a dozen atoms in the unit cell, ranging from wide-gap insulators to semiconductors. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767775]



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal of Chemical Physics
Verlag:AMER INST PHYSICS
Ort der Veröffentlichung:MELVILLE
Band:137
Seitenbereich:S. 204119
Datum2012
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > Prof. Dr. Martin Schütz
Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > PD Dr. Denis Usvyat
Identifikationsnummer
WertTyp
10.1063/1.4767775DOI
Stichwörter / KeywordsELECTRONIC EXCITED-STATES; GAUSSIAN-BASIS SETS; HARTREE-FOCK; EXTENDED SYSTEMS; LINEAR-COMBINATION; FUNCTIONAL THEORY; WANNIER FUNCTIONS; COUPLED-CLUSTER; GREENS-FUNCTION; COULOMB PROBLEM;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-347544
Dokumenten-ID34754

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