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Adiabatic Connection Methods Applied to Molecular Crystals.

Eduardo Fabiano1,2, Fulvio Sarcinella1,2, Fabio Della Sala1,2

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Adiabatic connection models (ACMs) are extended to periodic molecular crystals, achieving accuracy comparable to advanced methods for calculating lattice energies. The HFAC24 model shows particular promise for accurate energetics in extended systems.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Adiabatic Connection Models (ACMs) are typically limited to finite systems.
  • Accurate calculation of lattice energies in molecular crystals is crucial for materials science.
  • Existing methods like Møller-Plesset adiabatic connection (MPAC) formalism need extension for periodic systems.

Purpose of the Study:

  • To extend Møller-Plesset adiabatic connection (MPAC) formalism-based ACMs to periodic molecular crystals.
  • To evaluate the accuracy of these extended ACMs for computing lattice energies.
  • To identify robust ACMs for modeling energetics in extended systems.

Main Methods:

  • Extension of ACMs derived from the MPAC formalism to periodic molecular crystals.
  • Computation of lattice energies for 19 representative molecular crystal systems.
  • Comparison of ACM results with periodic MP2, high-level reference data, and experimental values.

Main Results:

  • Tested ACMs demonstrate accuracy comparable to state-of-the-art dispersion-corrected hybrid density functionals.
  • The HFAC24 model, a post-Hartree-Fock parameter-free correlation expression, accurately predicts binding and total energies.
  • MPAC-based ACMs show accuracy close to correlated wave function methods for molecular crystal energetics.

Conclusions:

  • MPAC-based ACMs offer an accurate and transferable framework for molecular crystal energetics.
  • These models represent a systematically improvable approach for developing correlation models for extended systems.
  • The HFAC24 model is identified as a highly accurate method for energetics in periodic systems.