\(\newcommand{\AA}{\text{Å}}\)
Welcome to \(\mathrm{LModeA\text{-}}\vec{\mathbf{k}}\)#
\(\mathrm{LModeA\text{-}}\vec{\mathbf{k}}\) is an open source package for performing Local Vibrational Mode Analysis, including the Chatacterisation of Normal Modes in periodic systems at arbitraty points in the Brillouin zone.
Local Vibrational Mode Analysis (LMA) constructs local modes based on chemically-intuitive internal coordinates defined from the crystal structure, starting on a pre-computed set of normal modes. This allows the assignment of local force constants and frequencies, enabling the analysis of bonding and interaction strengths. The Characterisation of Normal Modes (CNM) procedure allows to express the normal mode set in terms of contributions from these local modes, enabling a quantitative analysis of structure-property relations in crystals. \(\mathrm{LModeA\text{-}}\vec{\mathbf{k}}\) implements methods described in:
Local Vibrational Mode Analysis of Phonon Dispersion Relations in Crystals
Mateusz Mojsak, Filippo Bodo, Alessandro Erba, Adam A. L. Michalchuk, and Elfi Kraka, J. Chem. Theory Comput., ???, ??? (2026). 10.1021/acs.jctc.6c00097