## WEST Data Collections / GW100

This is a benchmark of G0W0 on 100 molecules, introduced in Ref. [01]. For each molecule, the Vertical Ionization Potential (VIP) and the Vertical Electron Affinity (VEA) are computed with the WEST code. Results are compared with corresponding values obtained using other implementations of the G0W0 method and other codes (see list below). Experimental results of VIPs and VEAs are also reported.

List of codes included in this benchmark:

Description Legend
• AE: All Electron
• AO: Atomic Orbitals
• PSP: Pseudopotentials
• PW: Planewaves
• RS: Real Space

## Vertical Ionization Potentials (VIPs)

The Mean Absolute Error (MAE) with respect to experiment of code $a$ is computed as $MAE_{a}=\frac{1}{N}\sum_{i=1}^N \left| VIP^a_i-VIP^{exp}_i\right|$. Computed values[02] with FHI-aims, TURBOMOLE, and BerkeleyGW are taken from Ref. [01]. Computed values for WEST are taken from Ref. [03]. Experimental values[04] are taken from Ref. [05]. The Vertical Ionization Potential (VIP) is computed from the quasiparticle energy of the Highest Occupied Molecular Orbital (HOMO).

### Differences between codes: VIPs

The Mean Absolute Difference (MAD) between the results of code $a$ and code $b$ is computed as $MAD_{ab}=\frac{1}{N}\sum_{i=1}^N \left| VIP^a_i-VIP^{b}_i \right|$. Values for FHI-aims, TURBOMOLE, and BerkeleyGW are taken from Ref. [01]. Values for WEST are taken from Ref. [03]. All quasiparticle energies are computed starting from PBE wavefunctions.

Legend
• 16P: $\geq$ 16 parameters Padé fit
• EXTRA: Extrapolated to complete basis set limit
• RI: Resolution of the Identity
• GPP: Generalized Plasmon Pole
• FF: Full Frequency

## Vertical Electron Affinities (VEAs)

The Mean Absolute Error (MAE) with respect to experiment of code $a$ is computed as $MAE_{a}=\frac{1}{N}\sum_{i=1}^N \left|VEA^a_i-VEA^{exp}_i\right|$. Computed values[02] with FHI-aims, TURBOMOLE, and BerkeleyGW are taken from Ref. [01]. Computed values for WEST are taken from Ref. [03]. Experimental values are taken from Ref. [05]. The Vertical Electron Affinity (VEA) is computed from the quasiparticle energy of the Lowest Unoccupied Molecular Orbital (LUMO).

### Differences between codes: VEAs

The Mean Absolute Difference (MAD) between the results of code $a$ and code $b$ is computed as $MAD_{ab}=\frac{1}{N}\sum_{i=1}^N \left|VEA^a_i-VEA^{b}_i\right|$. Values for FHI-aims, TURBOMOLE, and BerkeleyGW are taken from Ref. [01]. Values for WEST are taken from Ref. [03]. All quasiparticle energies are computed starting from PBE wavefunctions.

Legend
• 16P: $\geq$ 16 parameters Padé fit
• EXTRA: Extrapolated to complete basis set limit
• RI: Resolution of the Identity
• GPP: Generalized Plasmon Pole
• FF: Full Frequency

## All Molecules in List View

### References and notes

• [01] M.J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J.R. Deslippe, S.G. Louie, C. Yang, F. Weigend, J.B. Neaton, F. Evers, and P. Rinke, GW100: Benchmarking G0W0 for Molecular Systems, J. Chem. Theory Comput. 11, 5665 (2015).
• [02] In comparing theoretical and experimental results, we report the best theoretical estimates obtained by each code, i.e. those using the smallest number of numerical aproximations, corresponding to FHI-aims EXTRA, TURBOMOLE w/o RI, and BerkeleyGW FF sets of results. Acronyms are explained in Ref. [01].
• [03] M. Govoni et al., (2016). In preparation.
• [04] We compared only those systems for which the experimental ionization potential is vertical.
• [05] P.J. Linstrom and W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899, http://webbook.nist.gov.