Efficient "on-the-fly" calculation of Raman spectra from \textit{ab-initio} molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

Abstract

We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra "on-the-fly" by means of \textit{ab-initio} molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra.