Journal
PHYSICAL REVIEW LETTERS
Volume 109, Issue 26, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.109.266404
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Funding
- National Science Foundation [CHE-1152784]
- CUNY High Performance Computing Center under NSF [CNS-0855217, CNS-0958379]
- FPI Fellowship [FIS2007-65702-C02-01]
- European Research Council Advanced Grant DYNamo [267374]
- Spanish Grants [FIS2011-65702-C02-01, PIB2010US-00652]
- Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-319-07]
- European Commission Project CRONOS [280879-2]
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We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially nonlocal and time nonlocal dependence on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a range of nonequilibrium dynamical situations relevant for modeling of photochemical or physical processes: field-free evolution of a nonstationary state, resonant local excitation, resonant complete charge transfer, and evolution under an arbitrary field. A lack of these steps in the usual approximations yields inaccurate dynamics, for example, predicting faster dynamics and incomplete charge transfer. DOI: 10.1103/PhysRevLett.109.266404
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