We present the results of a series of uncorrelated first-principles molecular dynamics simulations of liquid water obtained with the recently proposed SCAN density functional[1]. Results are compared with those obtained using the PBE density functional, and with known experimental results. Estimates of the polarizability, infrared spectra, and Raman spectra are calculated. The availability of multiple independent trajectories provides a measure of the uncertainty associated with computed spectra.<br/><br/>

Polarizability, infrared, and Raman spectra of water from first-principles simulations using the SCAN exchange-correlation functional

2019 Fall National Meeting

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