In addition to modelling crystalline Earth materials, we will study the effects of electronic transitions on iron in silicate melts. This requires doing computations on snapshots obtained from first-principles molecular dynamics (FPMD) based on DFT or DFT+U methods. This has already been shown tractable so we can even use snapshots from trajectories already produced and as correlated methods scale linearly with correlated ions per supercell, these calculations will also be tractable on large national parallel computers.
more