iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT
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DOI: 10.1002/jcc.25569
Abstract: The recently proposed iterative vector interaction (iVI) method for large Hermitian eigenvalue problems (Huang et al., J. Comput. Chem. 2017, 38, 2481) is extended to generalized eigenvalue problems, HC = SCE, with the metric S… read more here.
Keywords: dft; vector interaction; ivi dft; exterior interior ... See more keywords