Scalability of DFT-calculated IR spectra for estimating dielectric functions

Samuel G. Lambrakos; Sonjae Wallace; Andrew Shabaev; Lou Massa

doi:10.1117/12.2659073

15 June 2023 Scalability of DFT-calculated IR spectra for estimating dielectric functions

Samuel G. Lambrakos, Sonjae Wallace, Andrew Shabaev, Lou Massa

Proceedings Volume 12514, Image Sensing Technologies: Materials, Devices, Systems, and Applications X; 125140B (2023) https://doi.org/10.1117/12.2659073
Event: SPIE Defense + Commercial Sensing, 2023, Orlando, Florida, United States

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Abstract

This study examines estimation of dielectric functions, based on the ability of pseudo-broadened DFT-calculated IR spectra to have very high correlation with measured IR-spectra, on the macroscale. For the case of dielectric-function estimation, one seeks by means of pseudo broadening, a best or most reasonable approximation of macroscale absorbance spectra using DFT spectra. Specifically, this study examines scalability of DFT-calculated IR spectra with respect to meso and macro scales, characteristic of dielectric response as measured using different IR spectroscopies. A case study analysis concerning scalability of IR spectra for caffeine is described.

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Samuel G. Lambrakos, Sonjae Wallace, Andrew Shabaev, and Lou Massa "Scalability of DFT-calculated IR spectra for estimating dielectric functions", Proc. SPIE 12514, Image Sensing Technologies: Materials, Devices, Systems, and Applications X, 125140B (15 June 2023); https://doi.org/10.1117/12.2659073

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