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When an electron in a semiconductor gets excited to the conduction band the missing electron can be viewed as a positively charged particle, the hole. Due to the Coulomb interaction electrons and holes can form a hydrogen-like bound state called exciton. For cuprous oxide a Rydberg series up to high principle quantum numbers has been observed by Kazimierczuk et al. [Nature 514, 343 (2014)] with the extension of excitons up to the $\mu$m-range. In this region the correspondence principle should hold and quantum mechanics turn into classical dynamics. Due to the complex valence band structure of Cu$_2$O the classical dynamics deviates from a purely hydrogen-like behavior. The uppermost valence band in cuprous oxide splits into various bands resulting in a yellow and green exciton series. Since the system exhibits no spherical symmetry, the angular momentum is not conserved. Thus, the classical dynamics becomes non-integrable, resulting in the possibility of chaotic motion. Here we investigate the classical dynamics of the yellow and green exciton series in cuprous oxide for two-dimensional orbits in the symmetry planes as well as fully three-dimensional orbits. The analysis reveals substantial differences between the dynamics of the yellow and green exciton series. While it is mostly regular for the yellow series large regions in phase space with classical chaos do exist for the green exciton series., Comment: 10 pages, 10 figures, accepted for publication in Chaos

Rydberg excitons are the solid-state analog of Rydberg atoms and can, e.g., for cuprous oxide, easily reach a large size in the region of $\mu$m for principal quantum numbers up to $n=25$. The fabrication of quantum well-like structures in the crystal leads to quantum confinement effects and opens the possibility to study a crossover from three-dimensional to two-dimensional excitons. For small widths of the quantum well (QW) there are several well separated Rydberg series between various scattering thresholds leading to the occurrence of electron-hole resonances with finite lifetimes above the lowest threshold. By application of the stabilization method to the parametric dependencies of the real-valued eigenvalues of the original three-dimensional Schr\"{o}dinger equation we calculate the resonance energies and linewidths for Rydberg excitons in QWs in regimes where a perturbative treatment is impossible. The positions and finite linewidths of resonances at energies above the third threshold are compared with the complex resonance energies obtained within the framework of the complex-coordinate-rotation technique. The excellent agreement between the results demonstrates the validity of both methods for intermediate sizes of the QW-like structures, and thus for arbitrary widths., Comment: 10 pages, 4 figures, accepted for publication in Phys. Rev. B

Excitons, as bound states of electrons and holes, embody the solid state analogue of the hydrogen atom, whose quantum spectrum is explained within a classical framework by the Bohr-Sommerfeld atomic model. In a first hydrogenlike approximation the spectra of excitons are also well described by a Rydberg series, however, due to the surrounding crystal environment deviations from this series can be observed. A theoretical treatment of excitons in cuprous oxide needs to include the band structure of the crystal, leading to a prominent fine-structure splitting in the quantum spectra. This is achieved by introducing additional spin degrees of freedom into the system, making the existence and meaningfulness of classical exciton orbits in the physical system a non-trivial question. Recently, we have uncovered the contributions of periodic exciton orbits directly in the quantum mechanical recurrence spectra of cuprous oxide [J. Ertl et al., Phys. Rev. Lett. 129, 067401 (2022)] by application of a scaling technique and fixing the energy of the classical dynamics to a value corresponding to a principle quantum number $n=5$ in the hydrogenlike case. Here, we present a comprehensive derivation of the classical and semiclassical theory of excitons in cuprous oxide. In particular, we investigate the energy dependence of the exciton dynamics. Both the semiclassical and quantum mechanical recurrence spectra exhibit stronger deviations from the hydrogenlike behavior with decreasing energy, which is related to a growing influence of the spin-orbit coupling and thus a higher velocity of the secular motion of the exciton orbits. The excellent agreement between semiclassical and quantum mechanical exciton recurrence spectra demonstrates the validity of the classical and semiclassical approach to excitons in cuprous oxide., Comment: 16 pages, 10 figures, accepted for publication in Phys. Rev. B

Resonances in open quantum systems depending on at least two controllable parameters can show the phenomenon of exceptional points (EPs), where not only the eigenvalues but also the eigenvectors of two or more resonances coalesce. Their exact localization in the parameter space is challenging, in particular in systems, where the computation of the quantum spectra and resonances is numerically very expensive. We introduce an efficient machine learning algorithm to find exceptional points based on Gaussian process regression (GPR). The GPR-model is trained with an initial set of eigenvalue pairs belonging to an EP and used for a first estimation of the EP position via a numerically cheap root search. The estimate is then improved iteratively by adding selected exact eigenvalue pairs as training points to the GPR-model. The GPR-based method is developed and tested on a simple low-dimensional matrix model and then applied to a challenging real physical system, viz., the localization of EPs in the resonance spectra of excitons in cuprous oxide in external electric and magnetic fields. The precise computation of EPs, by taking into account the complete valence band structure and central-cell corrections of the crystal, can be the basis for the experimental observation of EPs in this system., Comment: 28 pages, 10 figures, submitted to Machine Learning: Science and Technology

Due to quantum confinement, excitons in finite-sized crystals behave rather differently than in bulk materials. We investigate the dependence of energies of Rydberg excitons on the strengths of parabolic as well as rectangular confinement potentials in finite-sized crystals. The evolution of the energy levels of hydrogen-like excitons in the crossover region from weak to strong parabolic confinement is analyzed for different quantum numbers by numerical solution of the two-dimensional Schr\"{o}dinger equation. The energy spectrum of hydrogen-like excitons in Cu$_{2}$O-based rectangular quantum wells is, in turn, obtained numerically from the solution of the three-dimensional Schr\"{o}dinger equation as a function of the quantum well width. Various crossings and avoided crossings of Rydberg energy levels are observed and categorized based on the symmetry properties of the exciton wave function. Particular attention is paid to the two limiting cases of narrow and wide quantum wells attributed to strong and weak confinement, respectively. The energies obtained with the pure Coulomb interaction are compared with the results originating from the Rytova-Keldysh potential, i.e., by taking into account the dielectric contrast in the quantum well and in the barrier., Comment: 19 pages, 8 figures, accepted for publication in PRB; there are some amendments and minor improvements of the original version

Understanding the magnetization switching process in ferromagnetic thin films is essential for many technological applications. We investigate the effects of periodic driving via magnetic fields on a macrospin system under explicit consideration of inertial dynamics. This is usually achieved by extending the Landau-Lifshitz-Gilbert equation with a term including the second time derivative of the magnetization. The dynamics of the magnetization switching can then be characterized by its switching rate. We apply methods from transition state theory for driven systems to resolve the rate of magnetization switching in this general case. In doing so, we find that magnetization exhibits resonance-like behavior under certain driving conditions, and it can be affected strongly by the system's relaxation rate., Comment: 13 pages, 5 figures

The seminal work by T. Kazimierczuk et al. [Nature 514, 343 (2014)] has shown the existence of highly excited exciton states in a regime, where the correspondence principle is applicable and quantum mechanics turns into classical mechanics, however, any interpretation of exciton spectra based on a classical approach to excitons is still missing. Here, we close this gap by computing and comparing quantum mechanical and semiclassical recurrence spectra of cuprous oxide. We show that the quantum mechanical recurrence spectra exhibit peaks, which, by application of semiclassical theories and a scaling transformation, can be directly related to classical periodic exciton orbits. The application of semiclassical theories to exciton physics requires the detailed analysis of the classical exciton dynamics, including three-dimensional orbits, which strongly deviate from hydrogenlike Keplerian orbits. Our findings illuminate important aspects of excitons in semiconductors by directly relating the quantum mechanical band-structure splittings of excitons to the corresponding classical exciton dynamics., Comment: Article 6 pages, 3 figures and Supplemental material 7 pages, 2 figures. Accepted for publication in Physical Review Letters; Incomplete labeling in Figs. 2 and 3 corrected

The behavior of a particle in a solvent has been framed using stochastic dynamics since the early theory of Kramers. A particle in a chemical reaction reacts slower in a diluted solvent because of the lack of energy transfer via collisions. The flux-over-population reaction rate constant rises with increasing density before falling again for very dense solvents. This Kramers turnover is observed in this paper at intermediate and high temperatures in the backward reaction of the LiNC $\rightleftharpoons$ LiCN isomerization via Langevin dynamics and mean first-passage times (MFPTs). It is in good agreement with the Pollak-Grabert-H\"anggi (PGH) reaction rates at lower temperatures. Furthermore, we find a square root behavior of the reaction rate at high temperatures and have made direct comparisons of the methods in the intermediate- and high- temperature regimes; all suggesting increased ranges in accuracy of both the PGH and MFPT approaches., Comment: 11 pages, 6 figures

The five libration points of a sun-planet system are stable or unstable fixed positions at which satellites or asteroids can remain fixed relative to the two orbiting bodies. A moon orbiting around the planet causes a time-dependent perturbation on the system. Here, we address the sense in which invariant structure remains. We employ a transition state theory developed previously for periodically driven systems with a rank-1 saddle in the context of chemical reactions. We find that a satellite can be parked on a so-called time-periodic transition state trajectory -- which is an orbit restricted to the vicinity of the libration point L2 for infinitely long time -- and investigate the stability properties of that orbit., Comment: Main article has 15 pages, 6 figures. For convenience to the reader there is a some text overlap between parts of Appendix B of this manuscript and Section C of the Supplemental Material in arXiv:2011.04029

Magnetization switching in ferromagnetic structures is an important process for technical applications such as data storage in spintronics, and therefore the determination of the corresponding switching rates becomes essential. We investigate a free-layer system in an oscillating external magnetic field resulting in an additional torque on the spin. The magnetization dynamics including inertial damping can be described by the phenomenological Gilbert equation. The magnetization switching between the two stable orientations on the sphere then requires the crossing of a potential region characterized by a moving rank-1 saddle. We adopt and apply recent extensions of transition state theory for driven systems to compute both the time-dependent and average switching rates of the activated spin system in the saddle region., Comment: Main article has 11 pages, 5 figures

The rate of a chemical reaction can often be determined by the properties of a rank-1 saddle and the associated transition state separating reactants and products. We have found evidence that such rates can be controlled and even enhanced by external driving in at least one such system. Specifically, we analyze a reactive model in two degrees of freedom that has been used earlier to describe driven chemical reactions. Therein, changes in the external driving can lead to a local maximum of the decay rate constant or even to bifurcations of periodic trajectories on the normally hyperbolic invariant manifold (NHIM) corresponding to the transition state. Inspired by these bifurcations, we show that in this case, the dynamics on the NHIM can be connected to the geometry of reactive trajectories and to reaction probabilities of Maxwell-Boltzmann distributed reactant ensembles., Comment: Main article has 8 pages, 6 figures

We study dipole interseries transitions between the yellow and green exciton series in cuprous oxide including the complex valence band structure. To this end, we extend previous studies of the spectrum of complex green exciton resonances [Phys. Rev. B 101, 075208 (2020)] to optical transitions between different exciton states in addition to transitions from the crystal ground state. This allows us to augment the calculations on interseries transitions using a hydrogen-like model [Phys. Rev. B 100, 085201 (2019)] by a more comprehensive treatment of the valence band structure., Comment: 12 pages, 5 figures

The framework of transition state theory (TST) provides a powerful way for analyzing the dynamics of physical and chemical reactions. While TST has already been successfully used to obtain reaction rates for systems with a single time-dependent saddle point, multiple driven saddles have proven challenging because of their fractal-like phase space structure. This paper presents the construction of an approximately recrossing-free dividing surface based on the normally hyperbolic invariant manifold in a time-dependent two-saddle model system. Based on this, multiple methods for obtaining instantaneous (time-resolved) decay rates of the underlying activated complex are presented and their results discussed., Comment: 13 pages and 9 figures

We experimentally and numerically investigate the exchange interaction of the yellow excitons in cuprous oxide. By varying the material parameters in the numerical calculations, we can interpret experimental findings and understand their origin in the complex band structure and central-cell corrections. In particular, we experimentally observe the reversal of the ortho- and paraexciton for the $2S$ yellow exciton, and explain this phenomenon by an avoided crossing with the green $1S$ orthoexciton in a detailed numerical analysis. Furthermore, we discuss the exchange splitting as a function of the principal quantum number $n$ and its deviation from the $n^{-3}$ behavior expected from a hydrogenlike model. We also explain why the observed exchange splitting of the green $1S$ exciton is more than twice the splitting of the yellow $1S$ state., Comment: 9 pages, 4 figures, accepted for publication in Phys. Rev. B

Recent work has shown that in a non-thermal, multidimensional system, the trajectories in the activated complex possess different instantaneous and time-averaged reactant decay rates. Under dissipative dynamics, it is known that these trajectories, which are bound on the normally hyperbolic invariant manifold (NHIM), converge to a single trajectory over time. By subjecting these dissipative systems to thermal noise, we find fluctuations in the saddle-bound trajectories and their instantaneous decay rates. Averaging over these instantaneous rates results in the decay rate of the activated complex in a thermal system. We find, that the temperature dependence of the activated complex decay in a thermal system can be linked to the distribution of the phase space resolved decay rates on the NHIM in the non-dissipative case. By adjusting the external driving of the reaction, we show that it is possible to influence how the decay rate of the activated complex changes with rising temperature., Comment: Main article has 9 pages, 7 figures. Supplemental material has 2 pages, 1 figure

In chemical reactions, trajectories typically turn from reactants to products when crossing a dividing surface close to the normally hyperbolic invariant manifold (NHIM) given by the intersection of the stable and unstable manifolds of a rank-1 saddle. Trajectories started exactly on the NHIM in principle never leave this manifold when propagated forward or backward in time. This still holds for driven systems when the NHIM itself becomes time dependent. We investigate the dynamics on the NHIM for a periodically driven model system with two degrees of freedom by numerically stabilizing the motion. Using Poincar\'e surfaces of section we demonstrate the occurrence of structural changes of the dynamics, \emph{viz.}, bifurcations of periodic transition state (TS) trajectories when changing the amplitude and frequency of the external driving. In particular, periodic TS trajectories with the same period as the external driving but significantly different parameters---such as mean energy---compared to the ordinary TS trajectory can be created in a saddle-node bifurcation., Comment: 11 pages, 6 figures

The framework of transition state theory relies on the determination of a geometric structure identifying reactivity. It replaces the laborious exercise of following many trajectories for a long time to provide chemical reaction rates and pathways. In this paper, recent advances in constructing this geometry even in time-dependent systems are applied to the LiCN $\rightleftharpoons$ LiNC isomerization reaction, driven by an external field. We obtain decay rates of the reactant population close to the transition state by exploiting local properties of the dynamics of trajectories in and close to it. We find that the external driving has a large influence on these decay rates when compared to the non-driven isomerization reaction. This, in turn, provides renewed evidence for the possibility of controlling chemical reactions, like this one, through external time-dependent fields., Comment: Main article has 11 pages, 6 figures. Supplemental material has 4 pages, 1 figure

Experimental and theoretical investigations of excitons in cuprous oxide have revealed a significant fine-structure splitting of the excitonic Rydberg states caused by a strong impact of the valence band structure. We provide a semiclassical interpretation of that splitting by investigating the classical dynamics of the excitonic electron-hole pair beyond the hydrogen-like model. Considering the slow motion of Rydberg excitons in coordinate space compared to the fast dynamics of quasispin and hole spin we use an adiabatic approach and energy surfaces in momentum space for the computation of the exciton dynamics. We observe quasi-periodic motion on near-integrable tori. Semiclassical torus quantization yields the energy regions of the fine-structure splitting of $n$-manifolds in agreement with quantum mechanical computations., Comment: 5 pages, 3 figures

Recently Second Harmonic Generation (SHG) for the yellow exciton series in cuprous oxide has been demonstrated [J. Mund et al., Phys. Rev. B 98, 085203 (2018)]. Assuming perfect $O_{\mathrm{h}}$ symmetry, SHG is forbidden along certain high-symmetry axes. Perturbations can break this symmetry and forbidden transitions may become allowed. We investigate theoretically the effect of external magnetic fields on the yellow exciton lines of cuprous oxide. We identify two mechanisms by which an applied magnetic field can induce a second harmonic signal in a forbidden direction. First of all, a magnetic field by itself generally lifts the selection rules. In the Voigt configuration, an additional magneto-Stark electric field appears. This also induces certain SHG processes differing from those induced by the magnetic field alone. Complementary to the manuscript by A. Farenbruch et al. [Phys. Rev. B, submitted], we perform a full numerical diagonalization of the exciton Hamiltonian including the complex valence band structure. Numerical results are compared with experimental data., Comment: 14 pages, 6 figures

We numerically investigate the odd parity states of the green exciton series in cuprous oxide. Taking into account the coupling to the yellow series and especially to the yellow continuum, the green excitons are quasi-bound resonances with a finite lifetime which cannot be described with Hermitian operators. To calculate their positions and linewidths, we use the method of complex-coordinate rotation, leading to a non-Hermitian complex eigenvalue problem. We find that the behavior of the dominant P states is very well approximated by a modified Rydberg formula using a negative quantum defect. The corresponding linewidths induced by the coupling to the yellow continuum decrease with the third power of the principal quantum number., Comment: 8 pages, 4 figures including Supplemental Material

Chemical reactions in multidimensional systems are often described by a rank-1 saddle, whose stable and unstable manifolds intersect in the normally hyperbolic invariant manifold (NHIM). Trajectories started on the NHIM in principle never leave this manifold when propagated forward or backward in time. However, the numerical investigation of the dynamics on the NHIM is difficult because of the instability of the motion. We apply a neural network to describe time-dependent NHIMs and use this network to stabilize the motion on the NHIM for a periodically driven model system with two degrees of freedom. The method allows us to analyze the dynamics on the NHIM via Poincar\'e surfaces of section (PSOS) and to determine the transition state (TS) trajectory as a periodic orbit with the same periodicity as the driving saddle, viz. a fixed point of the PSOS surrounded by near-integrable tori. Based on Transition State Theory and a Floquet analysis of a periodic TS trajectory we compute the rate constant of the reaction with significantly reduced numerical effort compared to the propagation of a large trajectory ensemble., Comment: 9 pages, 4 figures

Chemical reactions in multidimensional driven systems are typically described by a time-dependent rank-1 saddle associated with one reaction and several orthogonal coordinates (including the solvent bath). To investigate reactions in such systems, we develop a fast and robust method ---viz., local manifold analysis (LMA)--- for computing the instantaneous decay rate of reactants. Specifically, it computes the instantaneous decay rates along saddle-bound trajectories near the activated complex by exploiting local properties of the stable and unstable manifold associated with the normally hyperbolic invariant manifold (NHIM). The LMA method offers substantial reduction of numerical effort and increased reliability in comparison to direct ensemble integration. It provides an instantaneous flux that can be assigned to every point on the NHIM and which is associated with a trajectory ---regardless of whether it is periodic, quasi-periodic, or chaotic--- that is bound on the NHIM. The time average of these fluxes in the driven system corresponds to the average rate through a given local section containing the corresponding point on the NHIM. We find good agreement between the results of the LMA and direct ensemble integration obtained using numerically constructed, recrossing-free dividing surfaces., Comment: 9 pages, 7 figures

The complete theoretical description of experimentally observed magnetoexcitons in cuprous oxide has been achieved by F. Schweiner et al [Phys. Rev. B 95, 035202 (2017)], using a complete basis set and taking into account the valence band structure and the cubic symmetry of the solid. Here, we extend these calculations by investigating numerically the autoionising resonances of cuprous oxide in electric fields and in parallel electric and magnetic fields oriented in [001] direction. To this aim we apply the complex-coordinate-rotation method. Complex resonance energies are computed by solving a non-Hermitian generalised eigenvalue problem, and absorption spectra are simulated by using relative oscillator strengths. The method allows us to investigate the influence of different electric and magnetic field strengths on the position, the lifetime, and the shape of resonances., Comment: 9 pages, 6 figures, submitted to J. Phys. B

The experimental realization of balanced gain and loss in a quantum system has been a long standing goal in quantum mechanics since the introduction of the concept of $\mathcal{PT}$ symmetry and has only recently been achieved. In this paper we analyze balanced gain and loss in Gaussian multi-well potentials with either only gain or loss in each well. By means of symmetrization via matrix models we can construct asymmetric extended potentials with partially real or complex conjugate spectra. This will be demonstrated explicitly for double-well and triple-well systems. Such systems can be realized with Bose-Einstein condensates in optical trapping potentials in the presence of localized particle gain and loss. The usage of asymmetric potentials in the process is more versatile and is considered beneficial in real experimental implementations., Comment: 10 pages, 6 figures, accepted for publication in Phys. Rev. A

Balanced gain and loss leads to stationary dynamics in open systems. This occurs naturally in PT-symmetric systems, where the imaginary part of the potential describing gain and loss is perfectly antisymmetric. While this case seems intuitive, stationary dynamics are also possible in asymmetric open systems. Open multi-well quantum systems can possess completely or partly real spectra if their Hamiltonian is symmetrised or semi-symmetrised, respectively. In contrast to similar concepts, symmetrisation allows for the description of physical multi-well potentials with gain and loss. A simple matrix model for the description of two and three-mode systems is used as an example, for which analytical symmetrised solutions are derived. It is explicitly shown how symmetrisation can be used to systematically find two-mode systems with a stable, stationary ground state and why only PT-symmetric two-mode systems can have stationary excited states., Comment: 25 pages, 5 figures, changes: minor revisions, accepted for publication in Journal of Physics A

R. Labouvie et al. [Phys. Rev. Lett. 116, 235302 (2016)] have described an experiment with a weakly interacting Bose-Einstein condensate trapped in a one-dimensional optical lattice with localized loss created by a focused electron beam. We show that by setting suitable initial currents between neighboring sites it is possible to create $\mathcal{PT}$-symmetric quasi-stationary and $\mathcal{PT}$-symmetry broken decaying states in an embedded two-mode subsystem. This subsystem exhibits gain provided by the coupling to the reservoir sites and localized loss due to the electron beam, and shows the same dynamics as a non-Hermitian two-mode system with symmetric real and antisymmetric imaginary time-independent potentials, except for a proportionality factor in the chemical potential. We also show that there are three other equivalent scenarios, and that the presence of a localized loss term significantly reduces the size of the condensate required for the realization., Comment: 8 pages, 6 figures, accepted for publication in Phys. Rev. A

Reaction rates of chemical reactions under nonequilibrium conditions can be determined through the construction of the normally hyperbolic invariant manifold (NHIM) [and moving dividing surface (DS)] associated with the transition state trajectory. Here, we extend our recent methods by constructing points on the NHIM accurately even for multidimensional cases. We also advance the implementation of machine learning approaches to construct smooth versions of the NHIM from a known high-accuracy set of its points. That is, we expand on our earlier use of neural nets, and introduce the use of Gaussian process regression for the determination of the NHIM. Finally, we compare and contrast all of these methods for a challenging two-dimensional model barrier case so as to illustrate their accuracy and general applicability., Comment: 28 pages, 13 figures, table of contents figure

Transition state theory formally provides a simplifying approach for determining chemical reaction rates and pathways. Given an underlying potential energy surface for a reactive system, one can determine the dividing surface in phase space which separates reactant and product regions, and thereby also these regions. This is often a difficult task, and it is especially demanding for high-dimensional time-dependent systems or when a non-local dividing surface is required. Recently, approaches relying on Lagrangian descriptors have been successful at resolving the dividing surface in some of these challenging cases, but this method can also be computationally expensive due to the necessity of integrating the corresponding phase space function. In this paper, we present an alternative method by which time-dependent, locally recrossing-free dividing surfaces can be constructed without the calculation of any auxiliary phase space function, but only from simple dynamical properties close to the energy barrier., Comment: 8 pages, 6 figures

We investigate and compare experimental and numerical excitonic spectra of the yellow series in cuprous oxide Cu$_2$O in the Voigt configuration and thus partially extend the results from Schweiner et al. [Phys. Rev. B 95, 035202 (2017)], who only considered the Faraday configuration. The main difference between the configurations is given by an additional effective electric field in the Voigt configuration, caused by the motion of the exciton through the magnetic field. This Magneto-Stark effect was already postulated by Gross et al. and Thomas et al. in 1961 [Sov. Phys. Solid State 3, 221 (1961); Phys. Rev. 124, 657 (1961)]. Group theoretical considerations show that the field most of all significantly increases the number of allowed lines by decreasing the symmetry of the system. This conclusion is supported by both the experimental and numerical data., Comment: 10 pages, 5 figure, final version

We investigate dissipative extensions of the Su-Schrieffer-Heeger model with regard to different approaches of modeling dissipation. In doing so, we use two distinct frameworks to describe the gain and loss of particles, one uses Lindblad operators within the scope of Lindblad master equations, the other uses complex potentials as an effective description of dissipation. The reservoirs are chosen in such a way that the non-Hermitian complex potentials are $\mathcal{PT}$-symmetric. From the effective theory we extract a state which has similar properties as the non-equilibrium steady state following from Lindblad master equations with respect to lattice site occupation. We find considerable similarities in the spectra of the effective Hamiltonian and the corresponding Liouvillean. Further, we generalize the concept of the Zak phase to the dissipative scenario in terms of the Lindblad description and relate it to the topological phases of the underlying Hermitian Hamiltonian., Comment: 12 pages, 10 figures

We investigate the Su-Schrieffer-Heeger model in presence of an injection and removal of particles, introduced via a master equation in Lindblad form. It is shown that the dynamics of the density matrix follows the predictions of calculations in which the gain and loss are modeled by complex $\mathcal{PT}$-symmetric potentials. In particular it is found that there is a clear distinction in the dynamics between the topologically different cases known from the stationary eigenstates., Comment: 8 pages, 6 figures, minor changes in the text, additional references

We study the population transfer between resonance states for a time-dependent loop around exceptional points in spectra of the hydrogen atom in parallel electric and magnetic fields. Exceptional points are well-suited for population transfer mechanisms, since a closed loop around these in parameter space commutes eigenstates. We address the question how shape and duration of the dynamical parameter loop affects the transferred population, in order to optimize the latter. Since the full quantum dynamics of the expansion coefficients is time-consuming, we furthermore present an approximation method, based on a $2\times 2$ matrix., Comment: 9 pages; 7 figures

Bose-Einstein condensates with balanced gain and loss in a double-well potential have been shown to exhibit PT-symmetric states. As proposed by Kreibich et al [Phys. Rev. A 87, 051601(R) (2013)], in the mean-field limit the dynamical behaviour of this system, especially that of the PT-symmetric states, can be simulated by embedding it into a Hermitian four-well system with time-dependent parameters. In this paper we go beyond the mean-field approximation and investigate many-body effects in this system, which are in lowest order described by the single-particle density matrix. The conditions for PT symmetry in the single-particle density matrix cannot be completely fulfilled by using pure initial states. Here we show that it is mathematically possible to achieve exact PT symmetry in the four-well many-body system in the sense of the dynamical behaviour of the single-particle density matrix. In contrast to previous work, for this purpose, we use mixed initial states fulfilling certain constraints and use them to calculate the dynamics., Comment: 18 pages, 2 figures, modest revisions of text and figure 2

In a dynamical system, the transition between reactants and products is typically mediated by an energy barrier whose properties determine the corresponding pathways and rates. The latter is the flux through a dividing surface (DS) between the two corresponding regions and it is exact only if it is free of recrossings. For time-independent barriers, the DS can be attached to the top of the corresponding saddle point of the potential energy surface, and in time-dependent systems, the DS is a moving object. The precise determination of reaction rates, eg using transition state theory, requires the actual construction of a DS for a given saddle geometry which is in general a demanding methodical and computational task, especially in high-dimensional systems. In this paper, we demonstrate how such time-dependent, global, and recrossing-free DSs can be constructed using neural networks. In our approach, the neural network uses the bath coordinates and time as input and it is trained in a way that its output provides the position of the DS along the reaction coordinate. An advantage of this procedure is that, once the neural network is trained, the complete information about the dynamical phase space separation is stored in the network's parameters, and a precise distinction between reactants and products can be made for all possible system configurations, all times, and with little computational effort. We demonstrate this general method for two- and three-dimensional systems, and explain its straightforward extension to even more degrees of freedom., Comment: 8 pages, 7 figures

Until now only for specific crossovers between Poissonian statistics (P), the statistics of a Gaussian orthogonal ensemble (GOE), or the statistics of a Gaussian unitary ensemble (GUE) analytical formulas for the level spacing distribution function have been derived within random matrix theory. We investigate arbitrary crossovers in the triangle between all three statistics. To this aim we propose an according formula for the level spacing distribution function depending on two parameters. Comparing the behavior of our formula for the special cases of P$\rightarrow$GUE, P$\rightarrow$GOE, and GOE$\rightarrow$GUE with the results from random matrix theory, we prove that these crossovers are described reasonably. Recent investigations by F.~Schweiner~\emph{et al.} [Phys. Rev. E~\textbf{95}, 062205 (2017)] have shown that the Hamiltonian of magnetoexcitons in cubic semiconductors can exhibit all three statistics in dependence on the system parameters. Evaluating the numerical results for magnetoexcitons in dependence on the excitation energy and on a parameter connected with the cubic valence band structure and comparing the results with the formula proposed allows us to distinguish between regular and chaotic behavior as well as between existent or broken antiunitary symmetries. Increasing one of the two parameters, transitions between different crossovers, e.g., from the P$\rightarrow$GOE to the P$\rightarrow$GUE-crossover, are observed and discussed., Comment: Accepted for publication in Phys. Rev. E

The observation of giant Rydberg excitons in cuprous oxide $\left(\mathrm{Cu_{2}O}\right)$ up to a principal quantum number of $n=25$ by T.~Kazimierczuk \emph{et al.} [Nature \textbf{514}, 343, (2014)] inevitably raises the question whether these quasi-particles must be described within a multi-polariton framework since excitons and photons are always coupled in the solid. In this paper we present the theory of exciton-polaritons in $\mathrm{Cu_{2}O}$. To this end we extend the Hamiltonian which includes the complete valence band structure, the exchange interaction, and the central-cell corrections effects, and which has been recently deduced by F.~Schweiner \emph{et al.} [Phys.~Rev.~B \textbf{95}, 195201, (2017)], for finite values of the exciton momentum $\hbar K$. We derive formulas to calculate not only dipole but also quadrupole oscillator strengths when using the complete basis of F.~Schweiner \emph{et al.}. Very complex polariton spectra for the three orientations of $\boldsymbol{K}$ along the axes $[001]$, $[110]$, and $[111]$ of high symmetry are obtained and a strong mixing of exciton states is reported. The main focus is on the $1S$ ortho exciton-polariton, for which pronounced polariton effects have been measured in experiments. We set up a $5\times 5$ matrix model, which accounts for both the polariton effect and the $K$-dependent splitting, and which allows treating the anisotropic polariton dispersion for any direction of $\boldsymbol{K}$. We especially discuss the dispersions for $\boldsymbol{K}$ being oriented in the planes perpendicular to $[1\bar{1}0]$ and $[111]$, for which experimental transmission spectra have been measured. Furthermore, we compare our results with experimental values of the $K$-dependent splitting, the group velocity, and the oscillator strengths of this exciton-polariton., Comment: Accepted for publication in Phys. Rev. B. Main paper + Supplemental material

A quantum system exhibiting $\mathcal{PT}$ symmetry is a Bose-Einstein condensate in a double-well potential with balanced particle gain and loss, which is described in the mean-field limit by a Gross-Pitaevskii equation with a complex potential. A possible experimental realization of such a system by embedding it into a Hermitian time-dependent four-mode optical lattice was proposed by Kreibich et al. [Phys. Rev. A 87, 051601(R) (2013)], where additional potential wells act as reservoirs and particle exchange happens via tunneling. Since particle influx and outflux have to be controlled explicitly, a set of conditions on the potential parameters had to be derived. In contrast to previous work, our focus lies on a full many-body description beyond the mean-field approximation using a Bose-Hubbard model with time-dependent potentials. This gives rise to novel quantum effects, such that the differences between mean-field and many-body dynamics are of special interest. We further present stationary analytical solutions for the embedded wells in the mean-field limit, different approaches for the embedding into a many-body system, and a very efficient method for the evaluation of hopping terms to calculate exact Bose-Hubbard dynamics., Comment: 12 pages, 5 figures, minor revisions, accepted for publication in Phys. Rev. A

We numerically investigate topological phases of periodic lattice systems in tight-binding description under the influence of dissipation. The effects of dissipation are effectively described by $\mathcal{PT}$-symmetric potentials. In this framework we develop a general numerical gauge smoothing procedure to calculate complex Berry phases from the biorthogonal basis of the system's non-Hermitian Hamiltonian. Further, we apply this method to a one-dimensional $\mathcal{PT}$-symmetric lattice system and verify our numerical results by an analytical calculation., Comment: 7 pages, 3 figures, minor modifications in the final version

We study theoretical models of three coupled wave guides with a $\mathcal{PT}$-symmetric distribution of gain and loss. A realistic matrix model is developed in terms of a three-mode expansion. By comparing with a previously postulated matrix model it is shown how parameter ranges with good prospects of finding a third-order exceptional point (EP3) in an experimentally feasible arrangement of semiconductors can be determined. In addition it is demonstrated that continuous distributions of exceptional points, which render the discovery of the EP3 difficult, are not only a feature of extended wave guides but appear also in an idealised model of infinitely thin guides shaped by delta functions., Comment: 7 pages, 4 figures

Recent experimental investigations by M. A{\ss}mann et al. [Nature Mater. 15, 741 (2016)] on the spectrum of magnetoexcitons in cuprous oxide revealed the statistics of a Gaussian unitary ensemble (GUE). The model of F. Schweiner et al. [Phys. Rev. Lett. 118, 046401 (2017)], which includes the complete cubic valence band structure of the solid, can explain the appearance of GUE statistics if the magnetic field is not oriented in one of the symmetry planes of the cubic lattice. However, it cannot explain the experimental observation of GUE statistics for all orientations of the field. In this paper we investigate the effect of quasi-particle interactions or especially the exciton-phonon interaction on the level statistics of magnetoexcitons and show that the motional Stark field induced by the exciton-phonon interaction leads to the occurrence of GUE statistics for arbitrary orientations of the magnetic field in agreement with experimental observations. Importantly, the breaking of all antiunitary symmetries can be explained only by considering both the exciton-phonon interaction and the cubic crystal lattice., Comment: Accepted for publication in Phys. Rev. B. arXiv admin note: text overlap with arXiv:1705.06432 due to recapitulation of basic theory of the physical system. Topics of articles are clearly different

Bose-Einstein condensates with balanced gain and loss can support stationary states despite the exchange of particles with the environment. In the mean-field approximation this is described by the PT-symmetric Gross-Pitaevskii equation with real eigenvalues. In this work we study the role of stationary states in the appropriate many-particle description. It is shown that without particle interaction there exist two non-oscillating trajectories which can be interpreted as the many-particle equivalent of the stationary PT-symmetric mean-field states. Furthermore the system has a non-equilibrium steady state which acts as an attractor in the oscillating regime. This steady state is a pure condensate for strong gain and loss contributions if the interaction between the particles is sufficiently weak., Comment: 9 pages, 5 figures, additions in the text

Recent investigations on the Hamiltonian of excitons by F. Schweiner et al. [Phys. Rev. Lett. 118, 046401 (2017)] revealed that the combined presence of a cubic band structure and external fields breaks all antiunitary symmetries. The nearest neighbor spacing distribution of magnetoexcitons can exhibit Poissonian statistics, the statistics of a Gaussian orthogonal ensemble (GOE) or a Gaussian unitary ensemble (GUE) depending on the system parameters. Hence, magnetoexcitons are an ideal system to investigate the transitions between these statistics. Here we investigate the transitions between GOE and GUE statistics and between Poissonian and GUE statistics by changing the angle of the magnetic field with respect to the crystal lattice and by changing the scaled energy known from the hydrogen atom in external fields. Comparing our results with analytical formulae for these transitions derived with random matrix theory, we obtain a very good agreement and thus confirm the Wigner surmise for the exciton system.

Dynamics between reactants and products are often mediated by a rate-determining barrier and an associated dividing surface leading to the transition state theory rate. This framework is challenged when the barrier is time-dependent because its motion can give rise to recrossings across the fixed dividing surface. A non-recrossing time-dependent dividing surface can nevertheless be attached to the TS trajectory resulting in recrossing-free dynamics. We extend the formalism---constructed using Lagrangian Descriptors---to systems with additional bath degrees of freedom. The propagation of reactant ensembles provides a numerical demonstration that our dividing surface is recrossing-free and leads to exact TST rates., Comment: 55 pages, 4 figures, 66 references

The three-disk scatterer has served as a paradigm for semiclassical periodic orbit quantization of classical chaotic systems using Gutzwiller's trace formula. It represents an open quantum system, thus leading to spectra of complex eigenenergies. An interesting general feature of open quantum systems described by non-Hermitian operators is the possible existence of exceptional points where not only the complex eigenvalues but also their respective eigenvectors coincide. Using Gutzwiller's periodic orbit theory we show that exceptional points exist in a three-disk scatterer if the system's geometry is modified by extending the system from circular to elliptical disks. The extension is implemented in such a way that the system's characteristic $C_{3\mathrm{v}}$ symmetry is preserved. The two-dimensional parameter plane of the system is then spanned by the distance between and the excentricity of the elliptical disks. As typical signatures of exceptional points we observe the permutation of two resonances when an exceptional point is encircled in parameter space, and a non-Lorentzian resonance line shape in the weighted density of states., Comment: 7 pages, 7 figures, 1 table

In chemical or physical reaction dynamics, it is essential to distinguish precisely between reactants and products for all time. This task is especially demanding in time-dependent or driven systems because therein the dividing surface (DS) between these states often exhibits a nontrivial time-dependence. The so-called transition state (TS) trajectory has been seen to define a DS which is free of recrossings in a large number of one-dimensional reactions across time-dependent barriers, and, thus, allows one to determine exact reaction rates. A fundamental challenge to applying this method is the construction of the TS trajectory itself. The minimization of Lagrangian descriptors (LDs) provides a general and powerful scheme to obtain that trajectory even when perturbation theory fails. Both approaches encounter possible breakdowns when the overall potential is bounded, admitting the possibility of returns to the barrier long after trajectories have reached the product or reactant wells. Such global dynamics cannot be captured by perturbation theory. Meanwhile, in the LD-DS approach, it leads to the emergence of additional local minima which make it difficult to extract the optimal branch associated with the desired TS trajectory. In this work, we illustrate this behavior for a time-dependent double-well potential revealing a self-similar structure of the LD, and we demonstrate how the reflections and side-minima can be addressed by an appropriate modification of the LD associated with the direct rate across the barrier., Comment: 7 pages, 6 figures, 50 references

In $\mathrm{Cu_{2}O}$ parity is a good quantum number and thus the exciton spectrum falls into two parts: The dipole-active exciton states of negative parity and odd angular momentum, which can be observed in one-photon absorption ($\Gamma_4^-$ symmetry) and the exciton states of positive parity and even angular momentum, which can be observed in two-photon absorption ($\Gamma_5^+$ symmetry). The unexpected observation of $D$ excitons in two-photon absorption and of $F$ excitons in one-photon absorption has given evidence that the dispersion properties of the $\Gamma_5^+$ orbital valence band is giving rise to a coupling of the yellow and green exciton series. In this paper we show that the even and odd parity exciton system can be consistently described within the same theoretical approach. However, the Hamiltonian of the even parity system needs, in comparison to the odd exciton case, modifications to account for the very small radius of the $1S$ exciton. In the presented treatment we take special care of the central-cell corrections, which comprise a reduced screening of the Coulomb potential at distances comparable to the polaron radius, the exchange interaction being responsible for the exciton splitting into ortho and para states, and the inclusion of terms in the fourth power of $p$ in the kinetic energy. Since the yellow $1S$ exciton state is coupled to all other states of positive parity, we show how the central-cell corrections affect the whole even exciton series. The close resonance of the $1S$ green exciton with states of the yellow exciton series has a strong impact on the energies and oscillator strengths of all implied states. The consistency between theory and experiment with respect to energies and oscillator strengths for the even and odd exciton system in $\mathrm{Cu_{2}O}$ is a convincing proof for the validity of the applied theory.

An experimental setup of three coupled $\mathcal{PT}$-symmetric wave guides showing the characteristics of a third-order exceptional point (EP3) has been investigated in an idealized model of three delta-functions wave guides in W.~D. Heiss and G.~Wunner, J. Phys. A 49, 495303 (2016). Here we extend these investigations to realistic, extended wave guide systems. We place major focus on the strong parameter sensitivity rendering the discovery of an EP3 a challenging task. We also investigate the vicinity of the EP3 for further branch points of either cubic or square root type behavior., Comment: 8 pages, 8 figures, minor changes in the text, additional references

The complexity of arbitrary dynamical systems and chemical reactions, in particular, can often be resolved if only the appropriate periodic orbit - in the form of a limit cycle, dividing surface, instanton trajectories or some other related structure - can be uncovered. Determining such a periodic orbit, no matter how beguilingly simple it appears, is often very challenging. We present a method for the direct construction of unstable periodic orbits and instanton trajectories at saddle points by means of Lagrangian descriptors. Such structures result from the minimization of a scalar-valued phase space function without need for any additional constraints or knowledge. We illustrate the approach for two-degree of freedom systems at a rank-1 saddle point of the underlying potential energy surface by constructing both periodic orbits at energies above the saddle point as well as instanton trajectories below the saddle point energy., Comment: 5 pages, 3 figures, accepted for publication in Phys. Rev. A

We investigate vortex excitations in dilute Bose-Einstein condensates in the presence of complex $\mathcal{PT}$-symmetric potentials. These complex potentials are used to describe a balanced gain and loss of particles and allow for an easier calculation of stationary states in open systems than in a full dynamical calculation including the whole environment. We examine the conditions under which stationary vortex states can exist and consider transitions from vortex to non-vortex states. In addition, we study the influences of $\mathcal{PT}$ symmetry on the dynamics of non-stationary vortex states placed at off-center positions., Comment: 10 pages, 10 figures, one additional discussion with a new figure, additional references