Abstract
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.
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