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Energy density in density functional theory: Application to crystalline defects and surfaces
Energy density density functional theory crystalline defects surfaces
2010/11/25
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 functional
theory. The s...
Time-Dependent Density Functional Theory for Driven Lattice Gas Systems with Interactions Driven Lattice Gas Systems with Interactions
Time-Dependent Density Functional Theory Driven Lattice Gas Systems
2010/11/23
We present a new method to describe the kinetics of driven lattice gases with particle-particle
interactions beyond hard-core exclusions. The method is based on the time-dependent density
functional...