Spectral scheme for atomic structure calculations in density functional theory
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866929375939657728 |
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| author | Bhowmik, Sayan Pask, John E. Medford, Andrew J. Suryanarayana, Phanish |
| author_facet | Bhowmik, Sayan Pask, John E. Medford, Andrew J. Suryanarayana, Phanish |
| contents | We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number $Z = 1$ to $83$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_00534 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Spectral scheme for atomic structure calculations in density functional theory Bhowmik, Sayan Pask, John E. Medford, Andrew J. Suryanarayana, Phanish Computational Physics Materials Science We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number $Z = 1$ to $83$. |
| title | Spectral scheme for atomic structure calculations in density functional theory |
| topic | Computational Physics Materials Science |
| url | https://arxiv.org/abs/2406.00534 |