most citedEnergy density in density functional theory: Application to crystalline defects and surfaces

77 citations · 77 across the 1 of their papers we have counts for

collaborators

1 paper

cond-mat.mtrl-sci2010★ 77 cited

Energy density in density functional theory: Application to crystalline defects and surfaces

Min Yu, Dallas R. Trinkle, Richard M. Martin

We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functi…