Kaplan, F. and Harding, M. E. and Seiler, C. and Weigend, F. and Evers, F. and van Setten, M. J. (2016) Quasi-Particle Self-Consistent GW for Molecules. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (6). pp. 2528-2541. ISSN 1549-9618, 1549-9626
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We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G(0)W(0) and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SHAM ORBITAL ENERGIES; GREENS-FUNCTIONS THEORY; ELECTRON-GAS; IONIZATION-POTENTIALS; EXACT-EXCHANGE; BASIS-SETS; APPROXIMATION; SEMICONDUCTORS; IMPLEMENTATION; BENCHMARKING; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Mar 2019 12:03 |
| Last Modified: | 18 Mar 2019 12:03 |
| URI: | https://pred.uni-regensburg.de/id/eprint/2840 |
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