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December 8, 2025The Journal of Chemical PhysicsOpen Access

Random-phase approximation vs Møller–Plesset perturbation theory for many-body energy contributions of hydrogen-bonded molecular solids

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Authors

PKPham Ngoc KhanhMMMarcin Modrzejewski

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Overview

Analysis shows the random-phase approximation yields near-benchmark accuracy in lattice energy contributions, suggesting its viability alongside Møller–Plesset theory.

Key Points

  • Near-benchmark accuracy achieved with the random-phase approximation in two-body contributions of molecular solids.
  • Hartree–Fock orbitals are necessary for accurately recovering nonadditive terms in many-body expansion.
  • Coupled-cluster methods like random-phase approximation provide a promising alternative to established Møller–Plesset perturbation theory.
  • Application to materials such as solid ammonia demonstrates effective lattice energy calculations.

Cite This Study

Khanh et al. (2025) studied this question.

synapsesocial.com/papers/69401f062d562116f28fa09dhttps://doi.org/10.1063/5.0292113
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