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arXiv · 2506.09595

Decay of Interatomic Force Constants in the Reduced Hartree-Fock Model

Eric Cances·Antoine Levitt·Jack Thomas
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Abstract

We study the decay of the interatomic force constants (equivalently, the smoothness properties of the dynamical matrix) in perfect crystals both at finite electronic temperature, and for insulators at zero temperature, within the reduced Hartree-Fock approximation (also called Random Phase Approximation). At finite temperature the electrons are mobile, leading to exponential decay of the force constants. In insulators, there is incomplete screening, leading to an algebraic decay of dipole-dipole interaction type.

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Eric Cances, Antoine Levitt, Jack Thomas. 2025-06-11. Decay of Interatomic Force Constants in the Reduced Hartree-Fock Model. https://arxiv.org/abs/2506.09595

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