SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
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Publication:1685671
DOI10.1016/J.CPC.2016.09.020zbMATH Open1376.78001arXiv1603.04334OpenAlexW2299526617MaRDI QIDQ1685671FDOQ1685671
Authors: Swarnava Ghosh, Phanish Suryanarayana 
Publication date: 19 December 2017
Published in: Computer Physics Communications (Search for Journal in Brave)
Abstract: 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.
Full work available at URL: https://arxiv.org/abs/1603.04334
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Parallel numerical computation (65Y05) Electro- and magnetostatics (78A30) Many-body theory; quantum Hall effect (81V70)
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Cited In (19)
- A novel tetrahedral spectral element method for Kohn-Sham model
- DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
- SpaGrOW -- a derivative-free optimization scheme for intermolecular force field parameters based on sparse grid methods
- Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC
- Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
- Spectral quadrature for the first principles study of crystal defects: application to magnesium
- Symmetry-adapted tight-binding electronic structure analysis of carbon nanotubes with defects, kinks, twist, and stretch
- SPARC
- Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- JuNoLo -- Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy
- Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
- DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
- Spectral scheme for atomic structure calculations in density functional theory
- SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature
- Exploring sparsity in three-dimensional integration for density-functional calculations
- Alternating Anderson-Richardson method: an efficient alternative to preconditioned Krylov methods for large, sparse linear systems
- CONUNDrum: a program for orbital-free density functional theory calculations
- Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations
Uses Software
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