Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866918291309592576 |
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| author | Großmann, Max Thieme, Marc Grunert, Malte Runge, Erich |
| author_facet | Großmann, Max Thieme, Marc Grunert, Malte Runge, Erich |
| contents | We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four $GW$ variants $-$ $G_{0}W_{0}$ using the Godby-Needs plasmon-pole approximation ($G_{0}W_{0}$-PPA), full-frequency quasiparticle $G_{0}W_{0}$ (QP$G_{0}W_{0}$), full-frequency quasiparticle self-consistent $GW$ (QS$GW$), and QS$GW$ augmented with vertex corrections in $W$ (QS$G\hat{W}$) $-$ against the currently best performing and popular density functionals mBJ and HSE06. Our results show that $G_{0}W_{0}$-PPA calculations offer only a marginal accuracy gain over the best DFT methods, however at a higher cost. Replacing the PPA with a full-frequency integration of the dielectric screening improves the predictions dramatically, almost matching the accuracy of the QS$G\hat{W}$. The QS$GW$ removes starting-point bias, but systematically overestimates experimental gaps by about $15\%$. Adding vertex corrections to the screened Coulomb interaction, i.e., performing a QS$G\hat{W}$ calculation, eliminates the overestimation, producing band gaps that are so accurate that they even reliably flag questionable experimental measurements. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2508_05247 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids Großmann, Max Thieme, Marc Grunert, Malte Runge, Erich Materials Science Computational Physics We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four $GW$ variants $-$ $G_{0}W_{0}$ using the Godby-Needs plasmon-pole approximation ($G_{0}W_{0}$-PPA), full-frequency quasiparticle $G_{0}W_{0}$ (QP$G_{0}W_{0}$), full-frequency quasiparticle self-consistent $GW$ (QS$GW$), and QS$GW$ augmented with vertex corrections in $W$ (QS$G\hat{W}$) $-$ against the currently best performing and popular density functionals mBJ and HSE06. Our results show that $G_{0}W_{0}$-PPA calculations offer only a marginal accuracy gain over the best DFT methods, however at a higher cost. Replacing the PPA with a full-frequency integration of the dielectric screening improves the predictions dramatically, almost matching the accuracy of the QS$G\hat{W}$. The QS$GW$ removes starting-point bias, but systematically overestimates experimental gaps by about $15\%$. Adding vertex corrections to the screened Coulomb interaction, i.e., performing a QS$G\hat{W}$ calculation, eliminates the overestimation, producing band gaps that are so accurate that they even reliably flag questionable experimental measurements. |
| title | Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2508.05247 |