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cond-mat.mtrl-sci2015
Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics
Sambit Das, Mrinal Iyer, Vikram Gavini
We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configuration…
cond-mat.mtrl-sci2014★ 32 cited
Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics
Mrinal Iyer, Balachandran Radhakrishnan, Vikram Gavini
We employed a real-space formulation of orbital-free density functional theory using finite-element basis to study the defect-core and energetics of an edge dislocation in Aluminum…