GW space-time method: Energy band-gap of solid hydrogen
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2020
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| _version_ | 1866917067730452480 |
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| author | Azadi, Sam Davydov, Arkadiy Kozik, Evgeny |
| author_facet | Azadi, Sam Davydov, Arkadiy Kozik, Evgeny |
| contents | We implement the GW space-time method at finite temperatures, in which the Green's function G and the screened Coulomb interaction W are represented in the real space on a suitable mesh and in imaginary time in terms of Chebyshev polynomials, paying particular attention to controlling systematic errors of the representation. Having validated the technique by the canonical application to silicon and germanium, we apply it to calculation of band gaps in hexagonal solid hydrogen with the bare Green's function obtained from density functional approximation and the interaction screened within the random phase approximation (RPA). The band gap results, obtained from the asymptotic decay of the full Green's function without resorting to analytic continuation, suggest that the solid hydrogen above 270 GPa can not adopt the hexagonal-closed-pack (hcp) structure. The demonstrated ability of the method to store the full G and W functions in memory with sufficient accuracy is crucial for its subsequent extensions to include higher orders of the diagrammatic series by means of diagrammatic Monte Carlo algorithms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2006_06308 |
| institution | arXiv |
| publishDate | 2020 |
| record_format | arxiv |
| spellingShingle | GW space-time method: Energy band-gap of solid hydrogen Azadi, Sam Davydov, Arkadiy Kozik, Evgeny Materials Science Chemical Physics Computational Physics We implement the GW space-time method at finite temperatures, in which the Green's function G and the screened Coulomb interaction W are represented in the real space on a suitable mesh and in imaginary time in terms of Chebyshev polynomials, paying particular attention to controlling systematic errors of the representation. Having validated the technique by the canonical application to silicon and germanium, we apply it to calculation of band gaps in hexagonal solid hydrogen with the bare Green's function obtained from density functional approximation and the interaction screened within the random phase approximation (RPA). The band gap results, obtained from the asymptotic decay of the full Green's function without resorting to analytic continuation, suggest that the solid hydrogen above 270 GPa can not adopt the hexagonal-closed-pack (hcp) structure. The demonstrated ability of the method to store the full G and W functions in memory with sufficient accuracy is crucial for its subsequent extensions to include higher orders of the diagrammatic series by means of diagrammatic Monte Carlo algorithms. |
| title | GW space-time method: Energy band-gap of solid hydrogen |
| topic | Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2006.06308 |