WEST Data Collections

The WEST Data Collections provide open web-based access to electronic structure properties computed with WEST.


List of Data Collections


GW100

Benchmark of G0W0 on 100 molecules[1-2]. The results obtained with WEST are compared with those of other all electron and pseudopotential codes.

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A paper descibing the results obtained with WEST is in preparation.



GW-SOC81

Benchmark of G0W0 with spin-orbit coupling (SOC) on 81 molecules.[03].

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References

  • [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] M. Govoni et al., (2016). In preparation.
  • [03] P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, J. Chem. Theory Comput. 12, 3523 (2016).