papers
Publications (3)
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
physics.comp-ph2012
Higher-order adaptive finite-element methods for orbital-free density functional theory
Phani Motamarri, Mrinal Iyer, Jaroslaw Knap +1
cond-mat.mtrl-sci2014
Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics
Mrinal Iyer, Balachandran Radhakrishnan, Vikram Gavini