From first-principles to material properties

摘要: Abstract Many modeling problems in materials science involve finite temperature simulations with a realistic representation of the interatomic interactions. These often necessitate use large simulation cells or long run times, which puts them outside range direct ab initio simulation. In ionic systems, it is possible to introduce physically motivated model potentials for interactions, additional degrees freedom provide ‘cartoon’ response electronic structure ions their changing coordination environments and allow compact many-body contributions interaction energy. may then be parameterized by fitting predicted forces multipoles body information generated from calculations. The resulting are predictive, accuracy have high degree transferability between different systems.