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.

*This work was supported by MICCoM as part of the Computational Materials Science Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (DOE-BES), and AIMEMS as part of the National Science Foundation Research Traineeship Program (NRT-HDR).

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Presenters

  • Andrew C Xu

    • University of Chicago

Authors

  • Andrew C Xu

    • University of Chicago

  • Marco Govoni

    • Argonne National Laboratory

  • 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