All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems
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arXiv
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| Hauptverfasser: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866912070851624960 |
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| author | Zhou, Ruiyi Yao, Yi Blum, Volker Ren, Xinguo Kanai, Yosuke |
| author_facet | Zhou, Ruiyi Yao, Yi Blum, Volker Ren, Xinguo Kanai, Yosuke |
| contents | Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu et al., J. Chem. Phys. 152, 044105 (2020)). We present our recent developments in implementing this formalism for extended systems with periodic boundary conditions. We discuss its numerical implementation and various convergence tests pertaining to numerical atom-centered orbitals, auxiliary basis sets for the resolution-of-identity formalism, and Brillouin zone sampling. Proof-of-principle examples are presented to compare with other formalisms, illustrating the new all-electron BSE@GW method for extended systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_11122 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems Zhou, Ruiyi Yao, Yi Blum, Volker Ren, Xinguo Kanai, Yosuke Chemical Physics Computational Physics Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu et al., J. Chem. Phys. 152, 044105 (2020)). We present our recent developments in implementing this formalism for extended systems with periodic boundary conditions. We discuss its numerical implementation and various convergence tests pertaining to numerical atom-centered orbitals, auxiliary basis sets for the resolution-of-identity formalism, and Brillouin zone sampling. Proof-of-principle examples are presented to compare with other formalisms, illustrating the new all-electron BSE@GW method for extended systems. |
| title | All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2406.11122 |