Lorenz, Marco and Maschio, Lorenzo and Schuetz, Martin and Usvyat, Denis (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 (20): 204119. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)Abstract
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]
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRONIC EXCITED-STATES; GAUSSIAN-BASIS SETS; HARTREE-FOCK; EXTENDED SYSTEMS; LINEAR-COMBINATION; FUNCTIONAL THEORY; WANNIER FUNCTIONS; COUPLED-CLUSTER; GREENS-FUNCTION; COULOMB PROBLEM; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 04 May 2020 08:54 |
| Last Modified: | 04 May 2020 08:54 |
| URI: | https://pred.uni-regensburg.de/id/eprint/17733 |
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