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Solid State 23 Benchmark

The following webpages were created as part of an MPhys project undertaken by George Hogg entitled "Validating Dispersion-Corrected Density Functional Theory" and completed as a summer project by John Children and Jenna Macaulay.

Below is a database comprising a set of twenty three materials, containing a mixture of predominant bonding types.The set contains a largely balanced mix of covalent, ionic, and Van der Waals bonded elements and compounds. Metals are also present and materials which are characterised by a mixture of bonding types are also included for completeness. The database has been designed as a benchmark set for the parameterisation or validation of newly developed exchange correlation (xc) functionals. The variety of the types of material included will allow for an extensive appraisal of the performance of a functional across a range of bonding types. Five different xc functionals were employed to calculate the lattice parameters, unit cell volumes, band structures and cohesive energies of the materials listed as part of the Solid State 23 benchmark. These physical properties were chosen as they are useful and immediate trends can be drawn from the clear discrepancies arising when different functionals are used to calculate them.

The following links direct to Jmol applets of each material. By right clicking on an applet, it is possible to download the structure being displayed in the .pdb format. Beneath each animation is a set of band strucuture images for the material in question, generated using the following functionals:

  • LDA(CA-PZ)
  • LDA(CA-PZ) + Ortmann-Bechstedt-Schmidt-2006 (OBS)
  • GGA(PBE)
  • GGA(PBE) + Antony-Grimme-2006 (Grimme)
  • GGA(PBE) + Tkatchenko-Scheffler-2009 (TS).

    Omissions of band structure diagrams have been made where calculations have not been carried out due to lack of element parameterisation. For more details, download the entire benchmark as an Excel spread sheet by clicking here.

    This database is currently in beta testing phase, if you find any issues with the website please contact Dr Matt Probert.

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