| Literature DB >> 23368591 |
P Elliott1, J I Fuks, A Rubio, N T Maitra.
Abstract
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.Mesh:
Year: 2012 PMID: 23368591 DOI: 10.1103/PhysRevLett.109.266404
Source DB: PubMed Journal: Phys Rev Lett ISSN: 0031-9007 Impact factor: 9.161