Quasi-Particle Self-Consistent GW for Molecules

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 th...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2016-06, Vol.12 (6), p.2528-2541
Main Authors: Kaplan, F, Harding, M. E, Seiler, C, Weigend, F, Evers, F, van Setten, M. J
Format: Article
Language:English
Subjects:
Computation
Coupling (molecular)
Dipole moment
Eigenvalues
Flavours
Formalism
Mathematical analysis
Quantum chemistry
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Summary: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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.5b01238