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, 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).
Date of publication of this fulltext: 19 Dec 2024 11:13
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| Item type | Article | ||||
| Journal or Publication Title | The Journal of Chemical Physics | ||||
| Publisher: | AMER INST PHYSICS | ||||
|---|---|---|---|---|---|
| Place of Publication: | MELVILLE | ||||
| Volume: | 134 | ||||
| Number of Issue or Book Chapter: | 9 | ||||
| Date | 2011 | ||||
| Institutions | 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 | ||||
| Identification Number |
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| Keywords | ELECTRONIC EXCITED-STATES; PLESSET PERTURBATION-THEORY; COMPOSITE ENERGY-BANDS; WANNIER FUNCTIONS; HARTREE-FOCK; EXTENDED SYSTEMS; COUPLED-CLUSTER; GREENS-FUNCTION; LINEAR-COMBINATION; FUNCTIONAL THEORY; | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| Item ID | 65115 |
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