van Setten, Michiel J. and Caruso, Fabio and Sharifzadeh, Sahar and Ren, Xinguo and Scheffler, Matthias and Liu, Fang and Lischner, Johannes and Lin, Lin and Deslippe, Jack R. and Louie, Steven G. and Yang, Chao and Weigend, Florian and Neaton, Jeffrey B. and Evers, Ferdinand and Rinke, Patrick (2015) GW100: Benchmarking G(0)W(0) for Molecular Systems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (12). pp. 5665-5687. ISSN 1549-9618, 1549-9626
Full text not available from this repository. (Request a copy)Abstract
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 G(0)W(0)@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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | RANDOM-PHASE-APPROXIMATION; DENSITY-FUNCTIONAL THEORY; SPACE GAUSSIAN PSEUDOPOTENTIALS; GREENS-FUNCTIONS THEORY; QUASI-PARTICLE; GW APPROXIMATION; BASIS-SETS; ELECTRONIC EXCITATIONS; IONIZATION-POTENTIALS; DIELECTRIC-CONSTANT; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Ferdinand Evers |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 06 May 2019 07:15 |
| Last Modified: | 06 May 2019 07:15 |
| URI: | https://pred.uni-regensburg.de/id/eprint/4392 |
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