Heßelmann A, Görling A (2009)
Publication Type: Journal article, Original article
Publication year: 2009
Original Authors: Heßelmann A., Görling A.
Publisher: American Physical Society
Book Volume: 102
Article Number: 233003
Journal Issue: 23
DOI: 10.1103/PhysRevLett.102.233003
Examples of electronic excitations are presented and discussed that do not contribute to the sum-over-state expression of the frequency-dependent density-density response function and thus do not lead to poles of the latter. As a consequence, these excitations principally cannot be described by time-dependent density-functional theory (TDDFT) response methods or any other method relying on the poles of the density-density response function. For these excitations, the DFT response approach commonly used in molecular physics or quantum chemistry is shown to not properly represent a DFT method and to yield differences of Kohn-Sham eigenvalues as excitation energies. The discussed examples are simple valence-valence excitations in the neon atom and the nitrogen molecule. © 2009 The American Physical Society.
APA:
Heßelmann, A., & Görling, A. (2009). Blindness of the exact density response function to certain types of electronic excitations: Implications for time-dependent density-functional theory. Physical Review Letters, 102(23). https://dx.doi.org/10.1103/PhysRevLett.102.233003
MLA:
Heßelmann, Andreas, and Andreas Görling. "Blindness of the exact density response function to certain types of electronic excitations: Implications for time-dependent density-functional theory." Physical Review Letters 102.23 (2009).
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