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Optimal Spectrum Estimation in Statistical Mechanics
Author(s) -
Wheeler Ralph A.,
Dong Haitao
Publication year - 2003
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200300750
Subject(s) - principal component analysis , monte carlo method , statistical physics , fourier transform , spectral line , principal (computer security) , molecular dynamics , statistical mechanics , physics , computational physics , mathematics , quantum mechanics , computer science , statistics , operating system
Better than a Fourier transform? More accurate and more flexible, principal component analysis is introduced as an alternative to Fourier transforming correlation functions to calculate condensed‐phase spectra (see picture). Analytical proof and numerical tests illustrate the potential of principal mode analysis for calculating optimal vibrational spectra from quantum‐mechanical/molecular‐mechanical trajectories. In principal, the method is also appropriate for calculating other spectra and for analyzing Monte Carlo simulations or experimental data.