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Physically interpretable approximations of many-body spectral functions
The rational function approximation provides a natural and interpretable representation of response functions such as the many-body spectral functions. We apply the vector fitting (VFIT) algorithm to fit a variety of spectral functions calculated from the Holstein model of electron-phonon interactions.
Machine Learning Framework for Modeling Exciton Polaritons in Molecular Materials
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2024, XXXX, XXX Terms & Conditions Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses).
Machine learning of consistent thermodynamic models using automatic differentiation
Abstract We propose a data-driven method to describe consistent equations of state (EOS) for arbitrary systems. Complex EOS are traditionally obtained by fitting suitable analytical expressions to thermophysical data. A key aspect of EOS is that the relationships between state variables are given by derivatives of the system free energy.
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