140 citations · 1k across the 66 of their papers we have counts for
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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…
Symmetry-adapted real-space density functional theory for cylindrical geometries: application to large X (X=C, Si, Ge, Sn) nanotubes
Swarnava Ghosh, Amartya S. Banerjee, Phanish Suryanarayana
We present a symmetry-adapted real-space formulation of Kohn-Sham density functional theory for cylindrical geometries and apply it to the study of large X (X=C, Si, Ge, Sn) nanotu…
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…