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

TL;DR

This paper introduces an adiabatic approximation for the time-dependent reduced-density-matrix functional theory, using energy minimization to describe electron dynamics and analyzing resonance effects in a Hubbard model.

Contribution

It proposes a novel adiabatic approximation method based on energy minimization for the one-matrix in time-dependent reduced-density-matrix functional theory.

Findings

The approximation captures nonadiabatic effects in real-time simulations.

Resonance phenomena depend on electron-electron interaction strength and external potential variation.

Interference of dynamical and scattering phases causes observed resonances.

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.