Self-consistent dynamical Hubbard functional for correlated solids
Fuente:
arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866909752338939904 |
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| author | Chiarotti, Tommaso Quinzi, Matteo Pintus, Andrea Caserta, Mario Ferretti, Andrea Marzari, Nicola |
| author_facet | Chiarotti, Tommaso Quinzi, Matteo Pintus, Andrea Caserta, Mario Ferretti, Andrea Marzari, Nicola |
| contents | Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission spectroscopy (ARPES) experiments and total energies of materials. However, fully first-principles, self-consistent calculations with these dynamical functionals remain a major challenge, ultimately limiting their application to thermodynamic quantities, and restricting spectral predictions to one-shot calculations. In this paper, we present a fully self-consistent treatment of the electronic structure of solids using a dynamical functional. Our approach leverages the so-called dynamical Hubbard functional, which generalizes the DFT+$U$ correction by incorporating frequency-dependent screening, augmenting the static density functional to accurately describe both spectral and thermodynamic properties of materials with $d$- or $f$-localized orbitals near the Fermi level. To enable this, we employ the algorithmic-inversion method based on a sum-over-poles representation, resulting in a numerically accurate self-consistent scheme for frequency-integrated properties, while keeping real-axis spectral resolution for dynamically-resolved quantities. Using this framework, we study the paradigmatic correlated solid SrVO$_3$, accurately reproducing its spectral features, essentially confirming previous one-shot predictions, and improving the description of its equilibrium properties, such as the equilibrium volume and bulk modulus, bringing these significantly closer to experimental measurements. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_18194 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Self-consistent dynamical Hubbard functional for correlated solids Chiarotti, Tommaso Quinzi, Matteo Pintus, Andrea Caserta, Mario Ferretti, Andrea Marzari, Nicola Strongly Correlated Electrons Materials Science Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission spectroscopy (ARPES) experiments and total energies of materials. However, fully first-principles, self-consistent calculations with these dynamical functionals remain a major challenge, ultimately limiting their application to thermodynamic quantities, and restricting spectral predictions to one-shot calculations. In this paper, we present a fully self-consistent treatment of the electronic structure of solids using a dynamical functional. Our approach leverages the so-called dynamical Hubbard functional, which generalizes the DFT+$U$ correction by incorporating frequency-dependent screening, augmenting the static density functional to accurately describe both spectral and thermodynamic properties of materials with $d$- or $f$-localized orbitals near the Fermi level. To enable this, we employ the algorithmic-inversion method based on a sum-over-poles representation, resulting in a numerically accurate self-consistent scheme for frequency-integrated properties, while keeping real-axis spectral resolution for dynamically-resolved quantities. Using this framework, we study the paradigmatic correlated solid SrVO$_3$, accurately reproducing its spectral features, essentially confirming previous one-shot predictions, and improving the description of its equilibrium properties, such as the equilibrium volume and bulk modulus, bringing these significantly closer to experimental measurements. |
| title | Self-consistent dynamical Hubbard functional for correlated solids |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2508.18194 |