activity
20092026
most citedDFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations

195 citations · 856 across the 41 of their papers we have counts for

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Showing 2014Show all

2 papers · 1 filter

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…

physics.comp-ph2014★ 44 cited

A subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization

Phani Motamarri, Vikram Gavini

We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method…