Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group
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DOI: 10.1021/acs.jctc.4c00835
Abstract: X-ray photoelectron spectroscopy (XPS) is a powerful experimental technique for probing the electronic structure of molecules and materials; however, interpreting XPS data requires accurate computational methods to model core-ionized states. This work proposes and benchmarks… read more here.
Keywords: core; ionization energies; generalized active; core ionization ... See more keywords