Article ID Journal Published Year Pages File Type
5374670 Chemical Physics 2011 10 Pages PDF
Abstract
► Application of selective TDDFT for potential-energy surfaces. ► Improved eigenvector guesses for convergence speed-up. ► Intuitive single-orbital transition picture breaks down in adsorbate-surface model. ► Comparison of frozen-density embedding with classical point-charge models. ► Frozen-density embedding yields smooth potential-energy surfaces for adsorbate states.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT
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