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Density functional theory of complex transition densities

Authors: Matthias, Ernzerhof;

Density functional theory of complex transition densities

Abstract

We present an extension of Hohenberg-Kohn-Sham density functional theory to the domain of complex local potentials and complex electron densities. The approach is applicable to resonance (Siegert) [Phys. Rev. 56, 750 (1939)] states and other scattering and transport problems that can be described by a normalized state of a Hamiltonian containing a complex local potential. Such Hamiltonians are non-Hermitian and their eigenvalues are in general complex, the imaginary part being inversely proportional to the lifetime of the system. The one-to-one correspondence between complex local potentials ν and complex electron densities ρ is established provided that the complex variables are sufficiently close to real local potentials and densities of nondegenerate ground states. We show that the exchange-correlation functionals, contributing to the complex energy, are determined through analytic continuation of their ground-state-theory counterparts. This implies that the exchange-correlation effects on the lifetime of a resonance are, under appropriate conditions, already determined by the functionals of the ground-state theory.

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selected citations
These citations are derived from selected sources.
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!
29
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Top 10%
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