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finite displacement supercell method

technology1 mentionslast seen Oct 19, 2026

Approach for phonon calculations that is exact only at wave vectors commensurate with the supercell.

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linear response method for phononssupersedesfinite displacement supercell method88% confidence1 source

finite displacement supercell method

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linear response method for phononssupersedesfinite displacement supercell method

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preprintarXivOct 16, 2026Linear response for machine-learned interatomic potentials: phonons at arbitrary wave vectors from the primitive cell
Phonon calculations with machine-learned interatomic potentials are almost exclusively performed with finite displacements in supercells, an approach that is exact only at wave vectors commensurate with the supercell and whose error depends on the range of the force constants... Here we show that the dynamical matrix of a message-passing potential can be obtained exactly in the primitive cell, at any wave vector