Higher-order finite-difference formulation of periodic orbital-free density functional theory
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Publication:729423
DOI10.1016/J.JCP.2015.12.027zbMATH Open1351.82038arXiv1412.8250OpenAlexW1752517290MaRDI QIDQ729423FDOQ729423
Authors: Swarnava Ghosh, Phanish Suryanarayana 
Publication date: 20 December 2016
Published in: Journal of Computational Physics (Search for Journal in Brave)
Abstract: We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we develop a generalized framework for performing OF-DFT simulations with different variants of the electronic kinetic energy. In particular, we propose a self-consistent field (SCF) type fixed-point method for calculations involving linear-response kinetic energy functionals. In this framework, evaluation of both the electronic ground-state as well as forces on the nuclei are amenable to computations that scale linearly with the number of atoms. We develop a parallel implementation of this formulation using the finite-difference discretization. We demonstrate that higher-order finite-differences can achieve relatively large convergence rates with respect to mesh-size in both the energies and forces. Additionally, we establish that the fixed-point iteration converges rapidly, and that it can be further accelerated using extrapolation techniques like Anderson's mixing. We validate the accuracy of the results by comparing the energies and forces with plane-wave methods for selected examples, including the vacancy formation energy in Aluminum. Overall, the suitability of the proposed formulation for scalable high performance computing makes it an attractive choice for large-scale OF-DFT calculations consisting of thousands of atoms.
Full work available at URL: https://arxiv.org/abs/1412.8250
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- Spectral quadrature for the first principles study of crystal defects: application to magnesium
- Introducing PROFESS 3.0: an advanced program for orbital-free density functional theory molecular dynamics simulations
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
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- Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor
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- Augmented Lagrangian formulation of orbital-free density functional theory
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- SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature
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