Journal
PHYSICAL REVIEW LETTERS
Volume 101, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.133002
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Funding
- EC NoE Nanoquanta [NMP4-CT-2004-500198]
- DNA-NANODEVICES [IST-2006-029192]
- MEC [FIS2007-65702-C02-01]
- UPV (SGIker ARINA)
- Grupos Consolidados del GV [IT-319-07]
- Barcelona supercomputing Center Mare Nostrum
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We identify excitonic confinement in one-dimensional molecular chains (i.e., polyacetylene and H-2) as the main driving force for the saturation of the chain polarizability as a function of the number of molecular units. This conclusion is based on first principles time-dependent density-functional theory calculations using a recently developed exchange-correlation kernel that accounts for excitonic effects. The failure of simple local and semilocal functionals is shown to be linked to the lack of memory effects, spatial ultranonlocality, and self-interaction corrections. These effects get smaller as the gap reduces, in which case such simple approximations do perform better.
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