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The GW-Method for Quantum Chemistry Applications: Theory and Implementation
Abstract
The GW-technology corrects the Kohn-Sham (KS) single particle energies and single particle states for artifacts of the exchange-correlation (XC) functional of the underlying density functional theory (DFT) calculation. We present the formalism and implementation of GW adapted for standard quantum chemistry packages. Our implementation is tested using a typical set of molecules. We find that already after the first iteration of the self-consistency cycle, G0W0, the deviations of quasi-particle energies from experimental ionization potentials and electron affinities can be reduced by an order of magnitude against those of KS-DFT using GGA or hybrid functionals. Also, we confirm that even on this level of approximation there is a considerably diminished dependency of the G0W0-results on the XC-functional of the underlying DFT.
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Cited by
Dye chemistry with time-dependent density functional theory
Laurent, A. D., Adamo, C., & Jacquemin, D. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp55336a · Cited by 398
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
Metadata
- Authors
- van Setten, M. J., Weigend, F., & Evers, F.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-12-03
- Volume
- 9
- Issue
- 1
- Pages
- 232-246
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2315553524
- Cited by
- 284
- References
- 61
- FWCI
- 5.15
- Type
- journal article
- Language
- en
- Open access
- closed
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