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…
Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
Sambit Kumar Das, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
First-principles calculation of the standard formation enthalpy, (298K), in such large scale as required by chemical space explorations, is amenable only with density…
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…
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…