基金funding from a studentship jointly by ICASE and AWE-Nuclear Security Technologiestraining support by the EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems (EP/S022848/1). A.B.P acknowledges support from the CASTEP-USER grant funded by UK Research and Innovation (EP/W030438/1)+1 种基金L.B.P. acknowledges support from the EPSRC through the individual Early Career Fellowship (EP/T000163/1)Computing facilities were provided by the Scientific Computing Research Technology Platform of the University of Warwick. Part of the calculations were performed using the Sulis Tier 2 HPC platform hosted by the Scientific Computing Research Technology Platform at the University of Warwick. Sulis is funded by EPSRC Grant EP/T022108/1 and the HPC Midlands+ consortium.
