Formulation of a phonon band calculation for molecular crystals using a coarse-grained coordinate approach under periodic boundary conditions

DOI10.1007/S10910-022-01327-WzbMath1496.82024OpenAlexW4213242675MaRDI QIDQ2143440

Publication date: 31 May 2022

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-022-01327-w

zbMATH Keywords

coarse-graining molecular crystal lattice dynamics molecular assembly GF method normal-mode vibrations

Mathematics Subject Classification ID

Vibrations in dynamical problems in solid mechanics (74H45) Statistical mechanics of crystals (82D25) Dynamic lattice systems (kinetic Ising, etc.) and systems on graphs in time-dependent statistical mechanics (82C20) Molecular physics (81V55)

Uses Software

GAUSSIAN

Cites Work

Modelling intra- and intermolecular vibrations under the harmonic oscillator approximation: from symmetry-adapted to coarse-grained coordinate approaches

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