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On-the-fly -machine learned force fields for warm dense matter using a Yukawa reference model: Application to magnesium
Sayan Bhowmik, John E. Pask, Phanish Suryanarayana
We develop a framework for on-the-fly -machine learned force field (-MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ a Yukawa r…
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…
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…