Accelerating the calculation of absorption spectra of complex materials at finite temperature
ORAL
Abstract
In a recent work [1] we developed a framework to accelerate the calculation of the dielectric screening required for absorption spectra calculations at finite temperature, by using techniques based on regression analyses. Here, we discuss improvements to this framework using neural networks and present the calculations of accurate absorption spectra for complex heterogeneous systems, including aqueous interfaces.
[1] Dong, Sijia S., Marco Govoni, and Giulia Galli. Chemical Science 12, no. 13: 4970–80.
[1] Dong, Sijia S., Marco Govoni, and Giulia Galli. Chemical Science 12, no. 13: 4970–80.
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Presenters
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Andrew C Xu
University of Chicago
Authors
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Andrew C Xu
University of Chicago
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Marco Govoni
Argonne National Laboratory
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Giulia Galli
University of Chicago, University of Chicago, Argonne National Laboratory, Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, IL, USA; Materials Science Division, Argonne National Laboratory, IL, USA, Argonne National Laboratory and University of Chicago