140 citations · 1k across the 66 of their papers we have counts for
29 papers · 1 filter
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.…
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…
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…
Real-space Hubbard-corrected density functional theory
Sayan Bhowmik, Andrew J. Medford, Phanish Suryanarayana
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and s…
Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
Boqin Zhang, Shikhar Shah, John E. Pask +2
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of t…
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…
Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy
Shashikant Kumar, John E. Pask, Phanish Suryanarayana
We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model b…
Efficient real space formalism for hybrid density functionals
Xin Jing, Phanish Suryanarayana
We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an effi…
Spectral scheme for atomic structure calculations in density functional theory
Sayan Bhowmik, John E. Pask, Andrew J. Medford +1
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation o…
Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
Lucas R. Timmerman, Shashikant Kumar, Phanish Suryanarayana +1
We develop a framework for on-the-fly machine learned force field molecular dynamics simulations based on the multipole featurization scheme that overcomes the bottleneck with the…
On-the-fly machine learned force fields for the study of warm dense matter: application to diffusion and viscosity of CH
Shashikant Kumar, Xin Jing, John E. Pask +1
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 an MLFF scheme bas…
Accuracy of Kohn-Sham density functional theory for warm- and hot-dense matter equation of state
Phanish Suryanarayana, Arpit Bhardwaj, Xin Jing +2
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accur…
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 preconditioning the self-consistent field iteration in real-space Density Functional Theory
Shashikant Kumar, Qimen Xu, Phanish Suryanarayana
We present a real-space formulation for isotropic Fourier-space preconditioners used to accelerate the self-consistent field iteration in Density Functional Theory calculations. Sp…
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…
Discrete discontinuous basis projection method for large-scale electronic structure calculations
Qimen Xu, Phanish Suryanarayana, John E. Pask
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that mus…
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…
Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations
Amartya S. Banerjee, Lin Lin, Phanish Suryanarayana +2
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In…
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…
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
Swarnava Ghosh, Phanish Suryanarayana
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel impleme…