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• W2373450138 endingPage "2541" @default.
• W2373450138 startingPage "2528" @default.
• W2373450138 abstract "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 G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives." @default.
• W2373450138 created "2016-06-24" @default.
• W2373450138 creator A5020738851 @default.
• W2373450138 creator A5031305744 @default.
• W2373450138 creator A5052058613 @default.
• W2373450138 creator A5063969731 @default.
• W2373450138 creator A5073447392 @default.
• W2373450138 creator A5076461765 @default.
• W2373450138 date "2016-05-26" @default.
• W2373450138 modified "2023-10-10" @default.
• W2373450138 title "Quasi-Particle Self-Consistent <i>GW</i> for Molecules" @default.
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