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

Ashish Bhattarai; Edoardo Apr\`a; Eric Baxter; Grant E. Johnson; Niranjan Govind; Patrick Z. El-Khoury

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

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arxiv 1909.03142 v1 pith:BJBOMM2U submitted 2019-09-06 physics.chem-ph

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

Edoardo Apr\`a , Ashish Bhattarai , Eric Baxter , Grant E. Johnson , Niranjan Govind , Patrick Z. El-Khoury This is my paper

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keywords molecularapproachcalculationsdynamicsinitioramansimplifiedsimulating

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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.

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

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