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In the present work, we provide an electronic structure based method for the"on-the-fly" determination of vibrational sum frequency generation (v-SFG)spectra. The predictive power of this scheme is demonstrated at the air-waterinterface. While the instantaneous fluctuations in dipole moment are obtainedusing the maximally localized Wannier functions, the fluctuations inpolarizability are approximated to be proportional to the second moment ofWannier functions. The spectrum henceforth obtained captures the signatures ofhydrogen bond stretching, bending, as well as low-frequency librational modes.

"On-the-fly" calculation of the Vibrational Sum-frequency Generation Spectrum at the Air-water Interface