86 citations · 174 across the 29 of their papers we have counts for
5 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.…
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…
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…
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…