SPARC swMATH ID: 22290 Software Authors: Ghosh, Swarnava; Suryanarayana, Phanish Description: SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters. As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated clusters. Specifically, utilizing a local reformulation of the electrostatics, the Chebyshev polynomial filtered self-consistent field iteration, and a reformulation of the non-local component of the force, we develop a framework using the finite-difference 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 mesh-size to reference plane-wave result at comparably high rates; forces that are consistent with the energy, both free from any noticeable ’egg-box’ effect; and accurate ground-state 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 well-established and optimized plane-wave implementations, but with a significantly reduced prefactor. Overall, SPARC represents an attractive alternative to plane-wave codes for practical DFT simulations of isolated clusters. Homepage: http://www.sciencedirect.com/science/article/pii/S0010465516303046 Keywords: electronic structure; real-space methods; finite-difference methods; electrostatics; atomic forces; parallel computing Related Software: PETSc; CheFSI; ABINIT; LAPACK; MPI; CRYSTAL; ClusterES; CASTEP; Lightspeed; Quantum Espresso; Matlab; PARSEC; OCTOPUS; MKL Cited in: 6 Publications Standard Articles 1 Publication describing the Software, including 1 Publication in zbMATH Year SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters. Zbl 1376.78001Ghosh, Swarnava; Suryanarayana, Phanish 2017 all top 5 Cited by 14 Authors 3 Ghosh, Swarnava 2 Suryanarayana, Phanish 1 Banerjee, Amartya S. 1 Breitzman, Timothy 1 Chen, Huajie 1 Dayal, Kaushik 1 Guo, Yichen 1 Jia, Lueling 1 Li, Huiyuan 1 Mukherjee, Soumya 1 Pourmatin, Hossein 1 wang, Yang 1 Yu, Hsuan Ming 1 Zhang, Zhimin Cited in 4 Serials 2 Computer Physics Communications 2 Journal of Computational Physics 1 Mathematics and Mechanics of Solids 1 Communications in Computational Physics all top 5 Cited in 6 Fields 5 Quantum theory (81-XX) 4 Numerical analysis (65-XX) 2 Optics, electromagnetic theory (78-XX) 1 Partial differential equations (35-XX) 1 Mechanics of deformable solids (74-XX) 1 Statistical mechanics, structure of matter (82-XX) Citations by Year