Density functional theory Computation theory 5 Calculations 4 Electronic structure 4 Density functionals 3 Density-functional-theory 3 Electronic.structure 3 Liquids 3 Cerium alloys 2 Density-functional theory calculations 2 Dynamical mean-field theory 2 Electric fields 2 First principles 2 First-principle density-functional theories 2 Graphene 2 Hysteresis 2 Mean field theory 2 Molecular dynamics 2 Property 2 Ternary alloys 2 A-particles 1 Ab initio 1 Ab initio molecular dynamics 1 Acoustooptical devices 1 Aluminum compounds 1 Ambients 1 Anisotropy 1 Arsenals 1 Average-atom model 1 Band flattening 1