A Many-Body Formalism of $\Delta$SCF Approach for Simulating X-Ray Spectra from First-Principles

ORAL

Abstract

Accurately reproducing X-ray spectral fingerprints for materials characterization relies heavily on how to correctly model the many-electron response to the generation of an X-ray core hole. In this talk, we present a novel first-principles theory for simulating X-ray spectra that is based on many-electron wavefunctions. The proposed theory go beyond the electron-hole correlations within the Bethe-Saltpeter Equation and consider higher-order vertex corrections up to the level of Mahan-Nozi\'eres-De Dominicis (MND) theory. An efficient algorithm is invented to incorporate these many-electron processes by using linear algebra rather than iterating over all Feynman diag

*United States Department of Energy under Contact No. DE-AC02-05CH11231, No. DE-SC0004993

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Authors

  • YUFENG LIANG

    • The Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL)

  • John Vinson

    • National Institute of Standards and Technology (NIST)

  • Sri Pemmaraju

    • The Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL)

  • Walter Drisdell

    • Chemical Sciences Division, Lawrence Berkeley National Laboratory (LBNL)

  • Eric Shirley

    • National Institute of Standards and Technology (NIST)

  • David Prendergast

    • Lawrence Berkeley National Laboratory
    • The Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL)