140 citations · 1k across the 66 of their papers we have counts for
9 papers · 1 filter
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…
Highly Parallel Real-Space Random Phase Approximation Using Lanczos Quadrature and Interpolation
Abir Haque, Edmond Chow, Shikhar Shah +3
We present a highly parallelizable, matrix-free, real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory.…
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…
SPARC-atomSFE: Spectral finite-element package for atomic structure calculations in density functional theory
Qihao Cheng, Shubhang Krishnakant Trivedi, Phanish Suryanarayana
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. Th…
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…
Spectral finite-element formulation of the optimized effective potential method for atomic structure in the random phase approximation
Shubhang Krishnakant Trivedi, Phanish Suryanarayana
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In par…
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…