66 citations · 227 across the 19 of their papers we have counts for
19 papers
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…
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…
Correlation function metrology for warm dense matter: Recent developments and practical guidelines
Maximilian Peter Böhme, Willow Martin, Hannah Bellenbaum +13
X-ray Thomson scattering (XRTS) has emerged as a valuable diagnostic for matter under extreme conditions, as it captures the intricate many-body physics of the probed sample. Recen…
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…
GPU acceleration of hybrid functional calculations in the SPARC electronic structure code
Xin Jing, Abhiraj Sharma, John E. Pask +1
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional the…
Cyclic and helical symmetry-informed machine learned force fields: Application to lattice vibrations in carbon nanotubes
Abhiraj Sharma, Shashikant Kumar, Phanish Suryanarayana
We present a formalism for developing cyclic and helical symmetry-informed machine learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions des…
Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations
Boqin Zhang, Xin Jing, Qimen Xu +8
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the s…
GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code
Abhiraj Sharma, Alfredo Metere, Phanish Suryanarayana +3
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and…
On the calculation of phonons in real-space density functional theory
Abhiraj Sharma, Phanish Suryanarayana
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlat…
Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics
Mandy Bethkenhagen, Abhiraj Sharma, Phanish Suryanarayana +3
Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary p…
Torsional strain engineering of transition metal dichalcogenide nanotubes: An ab initio study
Arpit Bhardwaj, Abhiraj Sharma, Phanish Suryanarayana
We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five s…
Torsional moduli of transition metal dichalcogenide nanotubes from first principles
Arpit Bhardwaj, Abhiraj Sharma, Phanish Suryanarayana
We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-…
Real-space formulation of the stress tensor for density functional theory: application to high temperature calculations
Abhiraj Sharma, Sebastien Hamel, Mandy Bethkenhagen +2
We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for Kohn-Sham density functional theory (DFT). While applicable a…
SPARC: Simulation Package for Ab-initio Real-space Calculations
Qimen Xu, Abhiraj Sharma, Benjamin Comer +5
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecule…
M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations
Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana
We present M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theo…
Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
Shuai Zhang, Amy Lazicki, Burkhard Militzer +18
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and expe…
On the calculation of the stress tensor in real-space Kohn-Sham Density Functional Theory
Abhiraj Sharma, Phanish Suryanarayana
We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local f…
On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator
Abhiraj Sharma, Phanish Suryanarayana
We present an accurate and efficient real-space Density Functional Theory (DFT) framework for the ab-initio study of non-orthogonal crystal systems. Specifically, employing a local…
SQDFT: Spectral Quadrature method for large-scale parallel Kohn-Sham calculations at high temperature
Phanish Suryanarayana, Phanisri P. Pratapa, Abhiraj Sharma +1
We present SQDFT: a large-scale parallel implementation of the Spectral Quadrature (SQ) method for Kohn-Sham Density Functional Theory (DFT) calculations at high t…