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Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the pre-selected fragment potentials, forces the fragment densities to evolve in such a way that their sum equals the exact molecular density at all times. This uniqueness theorem suggests new ways of computing time-dependent properties of electronic systems via fragment-TDDFT calculations. We derive a formally exact relationship between the partition potential and the total density, and illustrate our approach on a simple model system for binary fragmentation in a laser field.
5 pages, 2 figures
Condensed Matter - Other Condensed Matter, Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, Other Condensed Matter (cond-mat.other)
Condensed Matter - Other Condensed Matter, Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, Other Condensed Matter (cond-mat.other)
citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 28 | |
popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |