Violation of the `Zero-Force Theorem' in the time-dependent Krieger-Li-Iafrate approximation

Abstract

We demonstrate that the time-dependent Krieger-Li-Iafrate approximation in combination with the exchange-only functional violates the `Zero-Force Theorem'. By analyzing the time-dependent dipole moment of Na5 and Na9+, we furthermore show that this can lead to an unphysical self-excitation of the system depending on the system properties and the excitation strength. Analytical aspects, especially the connection between the `Zero-Force Theorem' and the `Generalized-Translation Invariance' of the potential, are discussed.

arXiv comment5 pages, 4 figures

References in corpus (4)

• Center of mass and relative motion in time dependent density functional theory
• Conserving Approximations in Time-Dependent Density Functional Theory
• Ionic and electronic structure of sodium clusters up to N=59
• Optical response of small carbon clusters

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