Affiliation:
1. Istituto Nanoscienze del Cnr and NEST-Scuola Normale Superiore, Piazza San Silvestro 12, Pisa 56127, Italy
Abstract
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e., normal mode analysis, principal component and spectral analysis of trajectories, basically differing by the quantity considered as the nodal one (frequency, amplitude, or pattern of displacement) and leading to the definition of different kinds of collective excitations and physical spectral observables. The different views converge in the harmonic regime and/or for homo-atomic systems. However, for anharmonic and out of equilibrium dynamics, different quantities bring different information, and only their comparison can give a complete view of the system behavior. To allow such a comparative analysis, we review and compare the different approaches, applying them in diverse combinations to two examples of physical relevance: graphene and fullerene C[Formula: see text].
Funder
Horizon 2020 Framework Programme
Seventh Framework Programme
National Group of Mathematical Physics
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Mathematics,Computer Science (miscellaneous)
Cited by
3 articles.
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