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physics.comp-ph2019★ 3 cited
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…
physics.comp-ph2019★ 20 cited
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…