Spectral quadrature for the first principles study of crystal defects: Application to magnesium

Ghosh, Swarnava; Bhattacharya, Kaushik

doi:10.1016/j.jcp.2022.111035

Title: Spectral quadrature for the first principles study of crystal defects: Application to magnesium

Journal Article · 07 February 2022 · Journal of Computational Physics

DOI: https://doi.org/10.1016/j.jcp.2022.111035 · OSTI ID:1869064

^[1]; Bhattacharya, Kaushik ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences
California Institute of Technology (CalTech), Pasadena, CA (United States)

In this work, we present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing non-local pseudopotentials, local reformulation of electrostatics, and truncation of the spatial Kohn-Sham Hamiltonian, and the Linear Scaling Spectral Quadrature method to solve for the pointwise electronic fields in real-space and the non-local component of the atomic force, we develop a parallel finite difference framework suitable for distributed memory computing architectures to simulate non-periodic systems embedded in a bulk environment. Choosing examples from magnesium-aluminum alloys, we first demonstrate the convergence of energies and forces with respect to spectral quadrature polynomial order, and the width of the spatially truncated Hamiltonian. Next, we demonstrate the parallel scaling of our framework, and show that the computation time and memory scale linearly with respect to the number of atoms. Next, we use the developed framework to simulate isolated point defects and their interactions in magnesium-aluminum alloys. Our findings conclude that the binding energies of divacancies, Al solute-vacancy and two Al solute atoms are anisotropic and are dependent on cell size. Furthermore, the binding is favorable in all three cases.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Science Foundation (NSF); US Army Research Office (ARO); USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1869064

Journal Information:: Journal of Computational Physics, Journal Name: Journal of Computational Physics Journal Issue: 1 Vol. 456; ISSN 0021-9991

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Spectral quadrature for the first principles study of crystal defects: Application to magnesium

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