The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
Fuente:
arXiv
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866918515508772864 |
|---|---|
| author | Rumson, Adrian F. Bryenton, Kyle R. Johnson, Erin R. |
| author_facet | Rumson, Adrian F. Bryenton, Kyle R. Johnson, Erin R. |
| contents | Accurate predictions of exfoliation energies and lattice constants of layered materials hinge on a correct description of London dispersion physics. Modern a posteriori dispersion corrections in density-functional theory (DFT), such as the exchange-hole dipole moment (XDM) model, capture the proper asymptotic behaviour at long range while making use of damping functions to prevent unphysical divergence at short range. In the united-atom limit, the dispersion energy is damped to a finite, non-zero value by both the canonical Becke--Johnson (BJ) damping function and the new Z-damping function. XDM(BJ) has previously demonstrated exceptional accuracy for modelling layered materials, such as in the LM26 benchmark, which includes graphite, hexagonal boron nitride, lead(II) oxide, and transition-metal dichalcogenides. This work presents the first assessment of XDM(Z) on the same benchmark. We also show that inclusion of three-body interactions via the Axilrod--Teller--Muto (ATM) term further improves the computed exfoliation energies for both XDM(BJ) and XDM(Z), yielding the best performance achieved on LM26 using semi-local functionals to date, relative to reference data from the random-phase approximation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_06539 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies Rumson, Adrian F. Bryenton, Kyle R. Johnson, Erin R. Materials Science Chemical Physics Accurate predictions of exfoliation energies and lattice constants of layered materials hinge on a correct description of London dispersion physics. Modern a posteriori dispersion corrections in density-functional theory (DFT), such as the exchange-hole dipole moment (XDM) model, capture the proper asymptotic behaviour at long range while making use of damping functions to prevent unphysical divergence at short range. In the united-atom limit, the dispersion energy is damped to a finite, non-zero value by both the canonical Becke--Johnson (BJ) damping function and the new Z-damping function. XDM(BJ) has previously demonstrated exceptional accuracy for modelling layered materials, such as in the LM26 benchmark, which includes graphite, hexagonal boron nitride, lead(II) oxide, and transition-metal dichalcogenides. This work presents the first assessment of XDM(Z) on the same benchmark. We also show that inclusion of three-body interactions via the Axilrod--Teller--Muto (ATM) term further improves the computed exfoliation energies for both XDM(BJ) and XDM(Z), yielding the best performance achieved on LM26 using semi-local functionals to date, relative to reference data from the random-phase approximation. |
| title | The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2604.06539 |