Ultranonlocality in time-dependent current-density-functional theory: Application to conjugated polymers

TitleUltranonlocality in time-dependent current-density-functional theory: Application to conjugated polymers
Publication TypeJournal Article
Year of Publication2002
van Faassen, M, de Boeij, PL, van Leeuwen, R, Berger, JA, Snijders, JG
JournalPHYSICAL REVIEW LETTERS
Volume88
Issue18
Date PublishedMAY 6
Keywordspaper
Abstract

We solve the long-standing problem of the large overestimation of the static polarizability of conjugated polymers obtained using the local density approximation within density-functional theory. The local approximation is unable to describe the highly nonlocal exchange and correlation (xc) effects found in these quasi-one-dimensional systems. Time-dependent current-density-functional theory enables a local current description of ultranonlocal xc effects using the Vignale-Kohn functional {[}G. Vignale and W. Kohn, Phys. Rev. Lett. 77, 2037 (1996)]. Except for the model hydrogen chain, our results are in excellent agreement with the best available correlated methods.

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