Model Order Reduction Algorithm for Estimating the Absorption Spectrum
نویسندگان
چکیده
منابع مشابه
A Model Order Reduction Algorithm for Estimating the Absorption Spectrum
The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in the quantum propagator's eigenspectrum for medium-to-large sized systems, traditional approaches based on the partial diagonalization of the propagator often encoun...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2017
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b00402