Plutonium dioxide benchmarks

[williamdavie]

Summary

Benchmark for bulk plutonium (IV) dioxide.

1. Relative energy and force accuracy.
2. Oxygen defect formation energies.

(compared to DFT(PBEsol)+U)

Interactive features

Plots comparing errors against DFT.

Category

Physicality

Data availability

tbc - will be available in repo

Computational cost

Low - handful (50-100) of single-point calculations.

Additional context

U value selected for fitting to experimental lattice parameter, with AFM-L-3k magnetic ordering. See Ref: Pegg, James T., et al. "Hidden magnetic order in plutonium dioxide nuclear fuel." Physical Chemistry Chemical Physics 20.32 (2018): 20943-20951.

[joehart2001]

we will have an f-block category soon which i think would be good