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cond-mat.mtrl-sci2021★ 1 cited
Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids
Kaushik Bhattacharya, Vikram Gavini, Michael Ortiz +2
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects…
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…