Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent $GW$ calculations
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866910727087849472 |
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| author | Duchemin, Ivan Blase, Xavier |
| author_facet | Duchemin, Ivan Blase, Xavier |
| contents | We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input quasiparticle energies. Such an approach allows working with the full dynamical self-energy, without approximating the latter by a symmetrized static form as in the standard $\mathrm{qs}GW$ scheme. Calculations on the $GW$100 molecular test set lead nevertheless to a good agreement, at the 65 meV mean-absolute-error accuracy on the ionization potential, with respect to the conventional $\mathrm{qs}GW$ approach. We show further that constructing the density matrix from the full Green's function as in the fully self-consistent $\mathrm{sc}GW$ scheme, and not from the occupied quasiparticle one-body orbitals, allows obtaining a scheme intermediate between $\mathrm{qs}GW$ and $\mathrm{sc}GW$ approaches, closer to CCSD(T) reference values. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_03394 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent $GW$ calculations Duchemin, Ivan Blase, Xavier Materials Science Computational Physics We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input quasiparticle energies. Such an approach allows working with the full dynamical self-energy, without approximating the latter by a symmetrized static form as in the standard $\mathrm{qs}GW$ scheme. Calculations on the $GW$100 molecular test set lead nevertheless to a good agreement, at the 65 meV mean-absolute-error accuracy on the ionization potential, with respect to the conventional $\mathrm{qs}GW$ approach. We show further that constructing the density matrix from the full Green's function as in the fully self-consistent $\mathrm{sc}GW$ scheme, and not from the occupied quasiparticle one-body orbitals, allows obtaining a scheme intermediate between $\mathrm{qs}GW$ and $\mathrm{sc}GW$ approaches, closer to CCSD(T) reference values. |
| title | Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent $GW$ calculations |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2412.03394 |