SPARC
swMATH ID:  22290 
Software Authors:  Ghosh, Swarnava; Suryanarayana, Phanish 
Description:  SPARC: accurate and efficient finitedifference formulation and parallel implementation of density functional theory: isolated clusters. As the first component of SPARC (Simulation Package for Abinitio Realspace Calculations), we present an accurate and efficient finitedifference formulation and parallel implementation of Density Functional Theory (DFT) for isolated clusters. Specifically, utilizing a local reformulation of the electrostatics, the Chebyshev polynomial filtered selfconsistent field iteration, and a reformulation of the nonlocal component of the force, we develop a framework using the finitedifference representation that enables the efficient evaluation of energies and atomic forces to within the desired accuracies in DFT. Through selected examples consisting of a variety of elements, we demonstrate that SPARC obtains exponential convergence in energy and forces with domain size; systematic convergence in the energy and forces with meshsize to reference planewave result at comparably high rates; forces that are consistent with the energy, both free from any noticeable ’eggbox’ effect; and accurate groundstate properties including equilibrium geometries and vibrational spectra. In addition, for systems consisting up to thousands of electrons, SPARC displays weak and strong parallel scaling behavior that is similar to wellestablished and optimized planewave implementations, but with a significantly reduced prefactor. Overall, SPARC represents an attractive alternative to planewave codes for practical DFT simulations of isolated clusters. 
Homepage:  http://www.sciencedirect.com/science/article/pii/S0010465516303046 
Keywords:  electronic structure; realspace methods; finitedifference methods; electrostatics; atomic forces; parallel computing 
Related Software:  ABINIT; CheFSI; PETSc; DFTFE; SQDFT; MPI; PARSEC; Quantum Espresso; ClusterES; LAPACK; ScaLAPACK; ARPACK; AAR; CSparse; Dalton; SIESTA; CRYSTAL; CASTEP; Lightspeed; Matlab 
Cited in:  12 Documents 
Standard Articles
1 Publication describing the Software, including 1 Publication in zbMATH  Year 

SPARC: accurate and efficient finitedifference formulation and parallel implementation of density functional theory: isolated clusters. Zbl 1376.78001 Ghosh, Swarnava; Suryanarayana, Phanish 
2017

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Cited by 30 Authors
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