Converging <i>ab initio</i> phonon simulations for organic molecular crystals: the effect of charge density grids and phonon dispersion sampling
The quality of charge density representations in linear response phonon calculations for organic molecular crystals significantly impacts the predicted thermodynamic properties.
Authors
- Tracy Palmer (ORCID: https://orcid.org/0000-0001-9043-2592)
- Adam A. L. Michalchuk∞ (ORCID: https://orcid.org/0000-0001-7405-3269)
- Mateusz Mojsak (ORCID: https://orcid.org/0009-0004-4024-2271)
Institutions
- Federal Institute For Materials Research and Testing (DE)
- University of Birmingham (GB)
Publication Details
- Journal
- CrystEngComm
- Published
- 2025-12-03
- DOI
- https://doi.org/10.1039/d5ce01090j
- Primary Topic
- Organic and Molecular Conductors Research
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Engineering and Physical Sciences Research Council