Intruder Peak-Free Transient Inner-Shell Spectra Using Real-Time Simulations.
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DOI: 10.1021/acs.jctc.1c00079
Abstract: Real-time methods are convenient for simulating core-level absorption spectra but suffer from nonphysical intruder peaks when using atom-centered basis sets. In transient absorption spectra, these peaks exhibit highly nonphysical time-dependent modulations in their energies and… read more here.
Keywords: time; transient inner; real time; inner shell ... See more keywords