GW100: Benchmarking G0W0 for Molecular Systems

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• 作者：Michiel J. van Setten ; Fabio Caruso ; Sahar Sharifzadeh ; Xinguo Ren ; Matthias Scheffler ; Fang Liu ; Johannes Lischner ; Lin Lin ; Jack R. Deslippe ; Steven G. Louie ; Chao Yang ; Florian Weigend ; Jeffrey B. Neaton ; Ferdinand Evers ; Patrick Rinke
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2015
• 出版时间：December 8, 2015
• 年：2015
• 卷：11
• 期：12
• 页码：5665-5687
• 全文大小：1079K
• ISSN：1549-9626

文摘

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 Gb>0b>Wb>0b>@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.