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arXiv · 1909.03142

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

Edoardo Aprà·Ashish Bhattarai·Eric Baxter·Grant E. Johnson·Niranjan Govind·Patrick Z. El-Khoury
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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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Edoardo Aprà, Ashish Bhattarai, Eric Baxter, Grant E. Johnson, Niranjan Govind, Patrick Z. El-Khoury. 2019-09-06. A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics. https://arxiv.org/abs/1909.03142

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