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GW 100: Benchmarking G0W0 for Molecular Systems
Open accessAbstract
We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G0W0@PBE level using the software packages TURBOMOLE, FHI-aims, and BerkeleyGW. The use of these three codes allows for a quantitative comparison of the type of basis set (plane wave or local orbital) and handling of unoccupied states, the treatment of core and valence electrons (all electron or pseudopotentials), the treatment of the frequency dependence of the self-energy (full frequency or more approximate plasmon-pole models), and the algorithm for solving the quasi-particle equation. Primary results include reference values for future benchmarks, best practices for convergence within a particular approach, and average error bars for the most common approximations.
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Cites
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Optimized norm-conserving Vanderbilt pseudopotentials
Hamann, D. R. (2013) · Physical Review B · doi:10.1103/physrevb.88.085117 · Cited by 3,379
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The GW approximation: content, successes and limitations
Reining, L. (2018) · WIREs Computational Molecular Science · doi:10.1002/wcms.1344 · Cited by 284
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Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
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Marzari, N., Ferretti, A., & Wolverton, C. (2021) · Nature Materials · doi:10.1038/s41563-021-01013-3 · Cited by 253
Pela, R. R., Hsiao, C.-L., Hultman, L., Birch, J., & Gueorguiev, G. K. (2024) · Physical Chemistry Chemical Physics · doi:10.1039/d3cp05295h · Cited by 75
Metadata
- Authors
- van Setten, M. J., Caruso, F., Sharifzadeh, S., Ren, X., Scheffler, M., Liu, F., Lischner, J., Lin, L., Deslippe, J. R., Louie, S. G., Yang, C., Weigend, F., Neaton, J. B., Evers, F., & Rinke, P.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-11-11
- Volume
- 11
- Issue
- 12
- Pages
- 5665-5687
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2257722334
- Cited by
- 397
- References
- 2
- FWCI
- 12.74
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- van Setten, M. J., Caruso, F., Sharifzadeh, S., Ren, X., Scheffler, M., Liu, F., Lischner, J., Lin, L., Deslippe, J. R., Louie, S. G., Yang, C., Weigend, F., Neaton, J. B., Evers, F., & Rinke, P. (2015). GW 100: Benchmarking G0W0 for Molecular Systems. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.5b00453
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