“On-the-fly” calculation of the Vibrational Sum-frequency Generation Spectrum at the Air-water Interface
Keyword(s):
In the present work, we provide an electronic structure based method for the “on-the-fly” deter- mination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polar- izability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes.
2018 ◽
2018 ◽
2016 ◽
Vol 138
(11)
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pp. 3912-3919
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2018 ◽
2009 ◽
Vol 11
(6)
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pp. 991-1002
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2019 ◽
Vol 150
(9)
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pp. 094709
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2020 ◽
Vol 124
(33)
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pp. 18063-18069
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