26 citations · 29 across the 3 of their papers we have counts for
4 papers
LiCoO phase stability studied by machine learning-enabled scale bridging between electronic structure, statistical mechanics and phase field theories
Gregory H. Teichert, Sambit Das, Muratahan Aykol +3
LiO (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability…
DFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations
Phani Motamarri, Sambit Das, Shiva Rudraraju +3
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching electrons) using Kohn-Sham den…
All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
Krishnendu Ghosh, He Ma, Vikram Gavini +1
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first princip…
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…