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Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers

Lorenz, Marco and Usvyat, Denis and Schütz, Martin (2011) Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers. The Journal of Chemical Physics 134 (9), 094101.

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Other URL: http://dx.doi.org/doi/10.1063/1.3554209


Abstract

We present a density fitted local configuration interaction singles (CIS) method for calculating optical band gaps in 1D-periodic systems. The method is based on the Davidson diagonalization procedure, carried out in the reciprocal space. The one-electron part of the matrix–vector products is also evaluated in the reciprocal space, where the diagonality of the Fock matrix can be exploited. The ...

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Item Type:Article
Date:2011
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Identification Number:
ValueType
DOI:10.1063/1.3554209DOI
Classification:
NotationType
71.20.RvPACS
71.15.ApPACS
71.35.-yPACS
78.20.CiPACS
Keywords:ab initio calculations; energy gap; excitons; HF calculations; optical constants; orbital calculations; periodic structures; polymers; tight-binding calculations;
Subjects:500 Science > 530 Physics
500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Owner: Universitätsbibliothek Regensburg
Deposited On:07 Sep 2011 08:25
Last Modified:13 Mar 2014 17:57
Item ID:22026
Owner Only: item control page

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