Uncertainty-aware electronic density-functional distributions
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arXiv
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| Hauptverfasser: | , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2025
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| _version_ | 1866911049636118528 |
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| author | Hansen, Teitur Mortensen, Jens Jørgen Bligaard, Thomas Jacobsen, Karsten Wedel |
| author_facet | Hansen, Teitur Mortensen, Jens Jørgen Bligaard, Thomas Jacobsen, Karsten Wedel |
| contents | We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space spanned by a few different exchange-correlation functionals and is illustrated at the level of generalized-gradient-approximation functionals. The UAFD provides reliable estimates of errors -- compared to experiments or higher-quality calculations -- in calculations performed self-consistently with the Perdew-Burke-Ernzerhof functional. The scheme furthermore allows for a decomposition of the error into a systematic bias and a reduced error. The approach is applied to four different properties: molecular atomization energies, cohesive energies, lattice constants, and bulk moduli of solids. The probability distribution can be tailored to optimize the prediction of a single property or for several properties simultaneously. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_11070 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Uncertainty-aware electronic density-functional distributions Hansen, Teitur Mortensen, Jens Jørgen Bligaard, Thomas Jacobsen, Karsten Wedel Materials Science Data Analysis, Statistics and Probability We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space spanned by a few different exchange-correlation functionals and is illustrated at the level of generalized-gradient-approximation functionals. The UAFD provides reliable estimates of errors -- compared to experiments or higher-quality calculations -- in calculations performed self-consistently with the Perdew-Burke-Ernzerhof functional. The scheme furthermore allows for a decomposition of the error into a systematic bias and a reduced error. The approach is applied to four different properties: molecular atomization energies, cohesive energies, lattice constants, and bulk moduli of solids. The probability distribution can be tailored to optimize the prediction of a single property or for several properties simultaneously. |
| title | Uncertainty-aware electronic density-functional distributions |
| topic | Materials Science Data Analysis, Statistics and Probability |
| url | https://arxiv.org/abs/2504.11070 |