Converging ab initio phonon simulations for organic molecular crystals: the effect of charge density grids and phonon dispersion sampling

Mateusz Mojsak; Tahlia M Palmer; Adam A.L. Michalchuk

doi:10.1039/d5ce01090j

December 3, 2025CrystEngCommOpen Access

Converging ab initio phonon simulations for organic molecular crystals: the effect of charge density grids and phonon dispersion sampling

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Key Points

Significant effects of computational parameters on phonon frequencies observed in organic molecular crystals.
Key findings highlight overlooked factors in phonon dispersion sampling and charge density grids.
Assessment using density functional perturbation theory showcased parameter influence on simulation accuracy.
Implications for optimizing simulations of organic crystals are notable; further external validation is needed.

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Implication

Analysis reveals how computational parameters impact phonon frequencies in organic molecular crystals, suggesting optimization strategies.

Abstract

We here explore how some frequently overlooked computational parameters affect the simulation of phonon frequencies in organic molecular crystals within the framework of density functional perturbation theory in a pseudo-core...

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Mojsak et al. (2025) studied this question.

synapsesocial.com/papers/693231368e51979591dcec3b https://doi.org/10.1039/d5ce01090j

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Converging ab initio phonon simulations for organic molecular crystals: the effect of charge density grids and phonon dispersion sampling

Key Points

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Implication

Abstract

Discussion

Cite This Study

Converging ab initio phonon simulations for organic molecular crystals: the effect of charge density grids and phonon dispersion sampling

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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