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Manuscript Title: SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory. Part I: Isolated clusters
Authors: Swarnava Ghosh, Phanish Suryanarayana
Program title: SPARC
Catalogue identifier: AFBL_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 212(2016)189
Programming language: C/C++.
Computer: Any system with C/C++ compiler.
Operating system: Linux.
RAM: Problem dependent. Ranges from 80 GB to 800 GB for a system with 2500 electrons.
Keywords: Electronic structure, Finite-differences, Electrostatics, Atomic forces, Parallel computing.
Classification: 7.3.

External routines: PETSc 3.5.3 (http://www.mcs.anl.gov/petsc), MKL 11.2 (https://software.intel.com/en-us/intel-mkl), and MVAPICH2 2.1 (http://mvapich.cse.ohio-state.edu/).

Nature of problem:
Calculation of the electronic and structural ground-states for isolated clusters in the framework of Kohn-Sham Density Functional Theory (DFT).

Solution method:
High-order finite-difference discretization. Local reformulation of the electrostatics in terms of the electrostatic potential and pseudocharge densities. Calculation of the electronic ground-state using the Chebyshev polynomial filtered Self-Consistent Field (SCF) iteration in conjunction with Anderson extrapolation/mixing. Evaluation of boundary conditions for the electrostatic potential through a truncated multipole expansion. Reformulation of the non-local component of the force. Geometry optimization using the Polak-Ribiere variant of non-linear conjugate gradients with secant line search.

System size less than ~4000 electrons. Local Density Approximation (LDA). Troullier-Martins pseudopotentials without relativistic or non-linear core corrections.

Running time:
Problem dependent. Timing results for selected examples provided in the paper.