Adiabatic approximation in time-dependent reduced-density-matrix functional theory

Abstract

With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the occupation numbers of single-particle orbitals, are obtained from the constrained minimization of the instantaneous ground state energy functional rather than from their dynamical equations. To clarify the motivation for this minimization condition, we discuss a sequence of adiabatic energy functionals, each obeying a minimum principle. The performance of the approximation vis-a`-vis nonadiabatic effects is assessed in real-time simulations for a two-site Hubbard model. Due to the presence of Landau-Zener-type transitions, the system evolves into a nonstationary state with persistent oscillations in the observables. The amplitude and phase of the oscillations exhibit resonance behavior both with respect to the strength of the electron-electron interaction and the rate of variation of the external potential. Both types of resonances have the same origin -- the interference of dynamical and scattering phases.

18 pages, 8 figures; thoroughly revised

References in corpus (6)

• Amplitude Spectroscopy of a Solid-State Artificial Atom
• Successes and Failures of Kadanoff-Baym Dynamics in Hubbard Nanoclusters
• Coherent Quasiclassical Dynamics of a Persistent Current Qubit
• Time-propagation of the Kadanoff-Baym equations for inhomogeneous systems
• Non-adiabatic electron dynamics in time-dependent density-functional theory
• The Kohn-Sham system in one-matrix functional theory

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