140 citations · 1k across the 66 of their papers we have counts for
6 papers · 2 filters
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…
Unified open-boundary electrostatics in real-space density functional theory
Rajat Kumar, David Codony, Phanish Suryanarayana +1
We present an electrostatic formulation in real-space density functional theory that provides a systematic and unified treatment of the open-boundary electrostatics of isolated and…
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…
Assessing the suitability of the Thomas-Fermi-von Weizsäcker density functional for itinerant magnetism
Bishal Thapa, Phanish Suryanarayana, Igor I. Mazin
We assess the ability of the Thomas--Fermi--von Weizsacker (TFW) functional within orbital-free density functional theory (DFT) to describe itinerant magnetism. Magnetic stability…
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…
Cyclic- and helical-symmetry-adapted phonon formalism within density functional perturbation theory
Abhiraj Sharma, Phanish Suryanarayana
We present a first-principles framework for the calculation of phonons in nanostructures with cyclic and/or helical symmetry. In particular, we derive a cyclic- and helical-symmetr…