Adiabatic Connection Methods Applied to Molecular Crystals
Eduardo Fabiano, Fulvio Sarcinella, Fabio Della Sala, Chiara Ribaldone, Lorenzo Donà, Bartolomeo Civalleri, Lorenzo Maschio · 2026
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Description
Predicting how strongly molecules bind inside a crystal matters for drugs and materials, and the best methods are costly. Eduardo Fabiano and co-authors extend a cheaper family of models in 2026 from single molecules to whole molecular crystals. The models grow out of a formal bridge between a simple reference system and the real one, with one recent version built to behave well in both weak and strong limits.
Across nineteen crystals, the models matched the accuracy of leading corrected density methods for lattice energies and neared far costlier wave-based methods. Only the limit-respecting model got both binding and total energies right. The authors call the approach accurate, transferable, and open to steady improvement for solid-state modeling.
Catalog record
| CREATOR | Eduardo Fabiano, Fulvio Sarcinella, Fabio Della Sala, Chiara Ribaldone, Lorenzo Donà, Bartolomeo Civalleri, Lorenzo Maschio |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 37 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |