A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics

2019/09/06 by Aprà, Edoardo, Bhattarai, Ashish, Baxter, Eric +3
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences

paper · doi:10.48550/arxiv.1909.03142

Abstract

We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate molecular polarizabilities using a sum over orbitals (as opposed to states) method.

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