Adiabatic Connection Methods Applied to Molecular Crystals

Publication date: 5 Mag 2026

JournalSource: OPENALEXOpenAlex type: articleOpen Access
Authors: Eduardo Fabiano, Fulvio Sarcinella, Fabio Della Sala, Chiara Ribaldone, Lorenzo Donà, Bartolomeo Civalleri, Lorenzo Maschio

We extend adiabatic connection models (ACMs) derived from the Møller-Plesset adiabatic connection (MPAC) formalism, previously applied only to finite systems, to periodic molecular crystals. Lattice energies for 19 representative systems are computed and compared with periodic MP2, high-level reference, and experimental data. The tested ACMs achieve accuracies comparable to state-of-the-art dispersion-corrected hybrid density functionals and come close to those of correlated wave function methods. Among them, the HFAC24 model, which is a post-Hartree-Fock parameter-free correlation expression that correctly recovers both the uniform electron gas and strong-interaction limits, is the only one with accurate binding energies and accurate total energies. The results in this work demonstrate that MPAC-based ACMs provide an accurate and transferable framework for modeling molecular-crystal energetics and represent a robust, systematically improvable route for developing correlation models for extended systems.

Origin
Journal of Chemical Theory and Computation
Volume
22
Issue
10
Pages
5164-5173
Cited by
0