Ultranonlocality in time-dependent current-density-functional theory: Application to conjugated polymers
Title | Ultranonlocality in time-dependent current-density-functional theory: Application to conjugated polymers |
Publication Type | Journal Article |
Year of Publication | 2002 |
van Faassen, M, de Boeij, PL, van Leeuwen, R, Berger, JA, Snijders, JG | |
Journal | PHYSICAL REVIEW LETTERS |
Volume | 88 |
Issue | 18 |
Date Published | MAY 6 |
Keywords | paper |
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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