Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866918531564568576 |
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| author | Sihi, Antik Mandal, Subhasish Haule, Kristjan |
| author_facet | Sihi, Antik Mandal, Subhasish Haule, Kristjan |
| contents | We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates essential vertex corrections within the same embedded-DMFT formalism used for the electronic structure calculation. Using the cDMFT-derived interaction strengths as input to embedded DMFT yields spectral functions in excellent agreement with photoemission experiments across a wide range of materials, spanning 3d to 5d transition-metal compounds, including correlated metals, Mott insulators, altermagnets, and unconventional superconductors. This unified many-body framework establishes a systematic first-principles route for determining interaction strengths in correlated materials and substantially enhances the predictive power of DFT+DMFT and its extensions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2601_12678 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory Sihi, Antik Mandal, Subhasish Haule, Kristjan Strongly Correlated Electrons We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates essential vertex corrections within the same embedded-DMFT formalism used for the electronic structure calculation. Using the cDMFT-derived interaction strengths as input to embedded DMFT yields spectral functions in excellent agreement with photoemission experiments across a wide range of materials, spanning 3d to 5d transition-metal compounds, including correlated metals, Mott insulators, altermagnets, and unconventional superconductors. This unified many-body framework establishes a systematic first-principles route for determining interaction strengths in correlated materials and substantially enhances the predictive power of DFT+DMFT and its extensions. |
| title | Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2601.12678 |