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Physical Review Letters
Article
License: publisher-specific, author manuscript
Data sources: UnpayWall
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Physical Review Letters
Article . 2013 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2013
License: CC BY
Data sources: Datacite
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Fragment-Based Time-Dependent Density Functional Theory

Authors: Daniel Jensen; Martín A. Mosquera; Adam Wasserman;

Fragment-Based Time-Dependent Density Functional Theory

Abstract

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

Related Organizations
Keywords

Condensed Matter - Other Condensed Matter, Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, Other Condensed Matter (cond-mat.other)

  • BIP!
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    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
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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).
BIP!Citations provided by BIP!
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.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
28
Top 10%
Average
Top 10%
Green
hybrid