arXiv subjects

Fabian Lackner

Publications and source records attributed to Fabian Lackner.

8 recordsLinked to original sources

arXiv2025

Reduced density matrix description of high-harmonic generation in multi-electron atoms: exploring sub-cycle correlation effects

High-harmonic generation (HHG) is one of the fundamental processes at the heart of attosecond physics. Traditionally viewed as an effective single-particle effect, recent advances have focused on contributions beyond this single-particle picture to the harmonic spectrum, as well as on probing electron correlations through HHG in atoms, molecules, and solids. In this paper, we introduce a reduced density matrix description to explore and to quantify correlation effects on a sub-cycle time scale and apply this approach to prototypical multi-electron atoms. By comparing noble gas atoms (He, Ne) with alkaline earth atoms (Be, Mg) exposed to driving fields with similar Keldysh parameters, we show that the sub-cycle variation of correlation parameters differs markedly for noble gases and alkaline earth atoms. We provide an intuitive explanation of these surprising effects based on the dynamics of natural orbitals and discuss the effect of this ultrafast correlation dynamics on the HHG spectrum.

physics.atom-ph↗

arXiv2023

Non-equilibrium correlation dynamics in the one-dimensional Fermi-Hubbard model: A testbed for the two-particle reduced density matrix theory

We explore the non-equilibrium dynamics of a one-dimensional Fermi-Hubbard system as a sensitive testbed for the capabilities of the time-dependent two-particle reduced density matrix (TD2RDM) theory to accurately describe time-dependent correlated systems. We follow the time evolution of the out-of-equilibrium finite-size Fermi-Hubbard model initialized by a quench over extended periods of time. By comparison with exact calculations for small systems and with matrix product state (MPS) calculations for larger systems but limited to short times, we demonstrate that the TD2RDM theory can accurately account for the non-equilibrium dynamics in the regime from weak to moderately strong inter-particle correlations. We find that the quality of the approximate reconstruction of the three-particle cumulant (or correlation) required for the closure of the equations of motion for the reduced density matrix is key to the accuracy of the numerical TD2RDM results. We identify the size of the dynamically induced three-particle correlations and the amplitude of cross correlations between the two- and three-particle cumulants as critical parameters that control the accuracy of the TD2RDM theory when current state-of-the art reconstruction functionals are employed.

cond-mat.str-el↗

arXiv2022

Canonical density matrices from eigenstates of mixed systems

One key issue of the foundation of statistical mechanics is the emergence of equilibrium ensembles in isolated and closed quantum systems. Recently, it was predicted that in the thermodynamic ($N\rightarrow\infty$) limit of large quantum many-body systems canonical density matrices emerge for small subsystems from almost all pure states. This notion of canonical typicality is assumed to originate from the entanglement between subsystem and environment and the resulting intrinsic quantum complexity of the many-body state. For individual eigenstates it has been shown that local observables show thermal properties provided the eigenstate thermalization hypothesis holds, which requires the system to be quantum chaotic. In the present paper, we study the emergence of thermal states in the regime of a quantum analog of a mixed phase space. Specifically, we study the emergence of the canonical density matrix of an impurity upon reduction from isolated energy eigenstates of a large but finite quantum system the impurity is embedded in. Our system can be tuned by means of a single parameter from quantum integrability to quantum chaos and corresponds in between to a system with mixed quantum phase space. We show that the probability for finding a canonical density matrix when reducing the ensemble of energy eigenstates of the finite many-body system can be quantitatively controlled and tuned by the degree of quantum chaos present. For the transition from quantum integrability to quantum chaos we find a continuous and universal (i.e. size independent) relation between the fraction of canonical eigenstates and the degree of chaoticity as measured by the Brody parameter or the Shannon entropy.

quant-ph↗

arXiv2022

The dynamically screened ladder approximation: Simultaneous treatment of strong electronic correlations and dynamical screening out of equilibrium

Dynamical screening is a key property of charged many-particle systems. Its theoretical description is based on the $GW$ approximation that is extensively applied for ground-state and equilibrium situations but also for systems driven out of equilibrium. The main limitation of the $GW$ approximation is the neglect of strong electronic correlation effects that are important in many materials as well as in dense plasmas. Here we derive the dynamically screened ladder (DSL) approximation that selfconsistently includes, in addition to the $GW$ diagrams, also particle--particle and particle--hole $T$-matrix diagrams. The derivation is based on reduced-density-operator theory and the result is equivalent to the recently presented G1--G2 scheme [Schlünzen \textit{et al.}, Phys. Rev. Lett. \textbf{124}, 076601 (2020); Joost \textit{et al.}, Phys. Rev. B \textbf{101}, 245101 (2020)]. We perform extensive time-dependent DSL simulations for finite Hubbard clusters and present tests against exact results that confirm excellent accuracy as well as total energy conservation of the approximation. At strong coupling and for long simulation durations, instabilities are observed. These problems are solved by enforcing contraction consistency and applying a purification approach.

cond-mat.str-el↗

arXiv2016

Accurate high-harmonic spectra from time-dependent two-particle reduced density matrix theory

The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger systems. In this paper we present a fully three-dimensional implementation of the time-dependent two-particle reduced density matrix (TD-2RDM) method for many-electron atoms. We benchmark this approach by a comparison with multi-configurational time-dependent Hartree-Fock (MCTDHF) results for the harmonic spectra of beryllium and neon. We show that the TD-2RDM is very well-suited to describe the non-linear atomic response and to reveal the influence of electron-correlation effects.

physics.atom-ph↗

arXiv2016

Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-harmonic generation

We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present implementation treats the problem in its full dimensionality and introduces a gauge-invariant frozen-core approximation, an efficient evaluation of the Coulomb mean field scaling linearly with the number of basis functions, and a split-operator method specifically designed for stable propagation of stiff spatial derivative operators. We apply this method to high-harmonic generation in helium, beryllium, and neon and explore the role of electron correlations.

physics.atom-ph↗

arXiv2014

Propagating two-particle reduced density matrices without wavefunctions

Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density matrix (2-RDM). We develop a closed equation of motion for the 2-RDM employing a novel reconstruction functional for the three-particle reduced density matrix (3-RDM) that preserves norm, energy, and spin symmetries during time propagation. We show that approximately enforcing $N$-representability during time evolution is essential for achieving stable solutions. As a prototypical test case which features long-range Coulomb interactions we employ the one-dimensional model for lithium hydride (LiH) in strong infrared laser fields. We probe both one-particle observables such as the time-dependent dipole moment and two-particle observables such as the pair density and mean electron-electron interaction energy. Our results are in very good agreement with numerically exact solutions for the $N$-electron wavefunction obtained from the multiconfigurational time-dependent Hartree-Fock method.

physics.atom-ph↗

arXiv2013

Semiclassical wavefunctions for open quantum billiards

We present a semiclassical approximation to the scattering wavefunction $Ψ(\mathbf{r},k)$ for an open quantum billiard which is based on the reconstruction of the Feynman path integral. We demonstrate its remarkable numerical accuracy for the open rectangular billiard and show that the convergence of the semiclassical wavefunction to the full quantum state is controlled by the path length or equivalently the dwell time. Possible applications include leaky billiards and systems with decoherence present.

quant-ph↗