2.1k citations · 2.6k across the 6 of their papers we have counts for
Showing 2010 · cond-mat.mtrl-sciShow all
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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…
cond-mat.mtrl-sci2010★ 2.1k cited
Accurate and efficient algorithm for Bader charge integration
Min Yu, Dallas R. Trinkle
We propose an efficient, accurate method to integrate the basins of attraction of a smooth function defined on a general discrete grid, and apply it to the Bader charge partitionin…