66 citations · 227 across the 19 of their papers we have counts for
9 papers · 1 filter
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…
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…
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…
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…