5 papers
Bulk Boundary Condition for Surface Calculations in Density Functional Theory
Sayan Bhowmik, Andrew J Medford, Phanish Suryanarayana
We present a bulk boundary condition formalism for surface calculations in Kohn--Sham density functional theory. The approach exploits the nearsightedness of electronic interaction…
Electronic manifolds for extrapolative alloy discovery
Pranoy Ray, Sayan Bhowmik, Phanish Suryanarayana +2
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property rel…
Real-space Hubbard-corrected density functional theory
Sayan Bhowmik, Andrew J. Medford, Phanish Suryanarayana
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and s…
Ab initio study of strain-driven vacancy clustering in aluminum
Sayan Bhowmik, Abhiraj Sharma, Andrew J. Medford +2
We present a first principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the…
Spectral scheme for atomic structure calculations in density functional theory
Sayan Bhowmik, John E. Pask, Andrew J. Medford +1
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation o…