Random Green's function method for large-scale electronic structure calculation
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arXiv
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| Auteurs principaux: | , , , , , |
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| Format: | Preprint |
| Publié: |
2023
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| _version_ | 1866917602222145536 |
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| author | Tang, Mingfa Liu, Chang Zhang, Aixia Zhang, Qingyun Yuan, Shengjun Ke, Youqi |
| author_facet | Tang, Mingfa Liu, Chang Zhang, Aixia Zhang, Qingyun Yuan, Shengjun Ke, Youqi |
| contents | We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is calculated with the linear-scaling computational cost. We show the rGF method is generally applicable to the nonorthogonal localized basis, and circumvent the large Chebyshev expansion for the density matrix. As a demonstration, we implement rGF with density-functional Tight-Binding method and apply it to self-consistently calculate water clusters up 9984 H2Os. We find the rGF method combining with a simple fragment correction can reach an error of ~1meV per H2O in total energy, compared to the deterministic calculations, due to the self-average. The development of rGF method advances the stochastic electronic structure theory to a new stage of the efficiency and applicability. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_18161 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Random Green's function method for large-scale electronic structure calculation Tang, Mingfa Liu, Chang Zhang, Aixia Zhang, Qingyun Yuan, Shengjun Ke, Youqi Mesoscale and Nanoscale Physics Materials Science Computational Physics We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is calculated with the linear-scaling computational cost. We show the rGF method is generally applicable to the nonorthogonal localized basis, and circumvent the large Chebyshev expansion for the density matrix. As a demonstration, we implement rGF with density-functional Tight-Binding method and apply it to self-consistently calculate water clusters up 9984 H2Os. We find the rGF method combining with a simple fragment correction can reach an error of ~1meV per H2O in total energy, compared to the deterministic calculations, due to the self-average. The development of rGF method advances the stochastic electronic structure theory to a new stage of the efficiency and applicability. |
| title | Random Green's function method for large-scale electronic structure calculation |
| topic | Mesoscale and Nanoscale Physics Materials Science Computational Physics |
| url | https://arxiv.org/abs/2311.18161 |