Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
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| Format: | Preprint |
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2026
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| _version_ | 1866914584122621952 |
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| author | Bryenton, Kyle R. Johnson, Erin R. |
| author_facet | Bryenton, Kyle R. Johnson, Erin R. |
| contents | Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale systems. All previous production implementations of XDM have used the two-parameter Becke--Johnson damping function based on atomic radii. Here, we introduce and implement a new XDM variant that uses a one-parameter damping function based on atomic numbers, recently proposed by Becke. Both this new Z damping and the canonical BJ-damping variants of XDM are benchmarked on the comprehensive GMTKN55 database using minimally empirical generalised-gradient-approximation, global hybrid, and range-separated hybrid functionals. This marks the first time that the XDM (and many-body dispersion, MBD) corrections have been tested on the GMTKN55 set. Using the new WTMAD-4 metric, an outlier analysis is performed for all new data, as well as for top-ranking functionals from the literature at each rung, providing insight into both performance and consistency across the dataset. We also extended our analysis to the DM21 and Skala machine-learned functionals that have garnered recent attention. To test Z damping's transferability to the solid state, four benchmarks involving molecular crystals are also considered. Across these molecular and solid-state benchmarks, the revPBE0 and B86bPBE0 hybrid functionals, paired with the Z-damped XDM variant, show excellent performance. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2602_04172 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion Bryenton, Kyle R. Johnson, Erin R. Chemical Physics Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale systems. All previous production implementations of XDM have used the two-parameter Becke--Johnson damping function based on atomic radii. Here, we introduce and implement a new XDM variant that uses a one-parameter damping function based on atomic numbers, recently proposed by Becke. Both this new Z damping and the canonical BJ-damping variants of XDM are benchmarked on the comprehensive GMTKN55 database using minimally empirical generalised-gradient-approximation, global hybrid, and range-separated hybrid functionals. This marks the first time that the XDM (and many-body dispersion, MBD) corrections have been tested on the GMTKN55 set. Using the new WTMAD-4 metric, an outlier analysis is performed for all new data, as well as for top-ranking functionals from the literature at each rung, providing insight into both performance and consistency across the dataset. We also extended our analysis to the DM21 and Skala machine-learned functionals that have garnered recent attention. To test Z damping's transferability to the solid state, four benchmarks involving molecular crystals are also considered. Across these molecular and solid-state benchmarks, the revPBE0 and B86bPBE0 hybrid functionals, paired with the Z-damped XDM variant, show excellent performance. |
| title | Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2602.04172 |