Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core‐excitation dynamics of BF3

Abstract

AbstractWe propose a novel analysis method of ab initio molecular dynamics (AIMD) simulation using a continuous wavelet transform (c‐WT) technique. The c‐WT technique, one of the time‐frequency signal analysis methods, provides a clear view of the dynamical information in time developments. Combined with the auto‐correlation function of velocity by AIMD simulation, c‐WT analysis enables us to well understand dynamical distribution, such as the vibrational properties following a change of electronic structure in a molecular system. As a practical application, AIMD simulation of core‐excited BF3 (B1s → 2a) is illustrated. AIMD simulation leads to the change of vibrational motion as well as structural deformation by core‐excitation. The c‐WT analysis clarifies the relationship between structural deformation and the related significant vibrational modes in core‐excitation within 50 fs. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007