Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session B60: First-Principles Simulations of Excited-State Phenomena: X-Ray Spectra
11:30 AM–2:18 PM,
Monday, March 6, 2023
Room: Room 419
Sponsoring
Unit:
DCOMP
Chair: Li Yang, Washington University, St. Louis
Abstract: B60.00009 : Spectral Density Calculations for Solids with Selected Configuration Interaction*
1:30 PM–1:42 PM
Presenter:
Luis Rangel DaCosta
(University of California, Berkeley)
Authors:
Luis Rangel DaCosta
(University of California, Berkeley)
kevin gasperich
(Argonne National Laboratory)
Michel Caffarel
(Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universite de Toulouse, CNRS)
Anouar Benali
(Argonne National Laboratory)
*L. Rangel DaCosta was supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Department of Energy Computational Science Graduate Fellowship under Award Number DE-SC0021110. A. Benali and K. Gasperich were funded by U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials. DFT and DMC calculations used an award of computer time provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research has used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC0206CH1135. M Caffarel was supported by the ANR PhemSpec project, grant ANR-18-CE30-0025-02 of the French Agence Nationale de la Recherche.
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