TY - JOUR
KW - non-Palaiseau
KW - paper
AU - M van Faassen
AU - P. de Boeij
AU - R. van Leeuwen
AU - J Berger
AU - JG Snijders
AB - 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.
BT - PHYSICAL REVIEW LETTERS
DA - MAY 6
M1 - 18
N2 - 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.
PY - 2002
T2 - PHYSICAL REVIEW LETTERS
TI - Ultranonlocality in time-dependent current-density-functional theory: Application to conjugated polymers
VL - 88
ER -