arXiv subjects

Philipp Werner

Publications and source records attributed to Philipp Werner.

At least 145 records · Page 8Linked to original sources

arXiv2019

Quantum Simulation Meets Nonequilibrium Dynamical Mean Field Theory: Exploring the Periodically Driven, Strongly Correlated Fermi-Hubbard Model

We perform an ab-initio comparison between nonequilibrium dynamical mean-field theory and optical lattice experiments by studying the time evolution of double occupations in the periodically driven Fermi-Hubbard model. For off-resonant driving, the range of validity of a description in terms of an effective static Hamiltonian is determined and its breakdown due to energy absorption close to resonance is demonstrated. For near-resonant driving, we investigate the response to a change in driving amplitude and discover an asymmetric excitation spectrum with respect to the detuning. In general, we find good agreement between experiment and theory, which cross-validates the experimental and numerical approaches in a strongly-correlated nonequilibrium system.

cond-mat.quant-gas↗

arXiv2019

A PDE model for bleb formation and interaction with linker proteins

The aim of this paper is to further develop mathematical models for bleb formation in cells, including cell-membrane interactions with linker proteins. This leads to nonlinear reaction-diffusion equations on a surface coupled to fluid dynamics in the bulk. We provide a detailed mathematical analysis and investigate some singular limits of the model, connecting it to previous literature. Moreover, we provide numerical simulations in different scenarios, confirming that the model can reproduce experimental results on bleb initation.

math.AP↗

arXiv2019

Multi-band non-equilibrium GW+EDMFT formalism for correlated insulators

We study the dynamics of charge-transfer insulators after a photo-excitation using the three-band Emery model which is relevant for the description of cuprate superconductors. We provide a detailed derivation of the nonequilibrium extension of the multi-band GW+EDMFT formalism and the corresponding downfolding procedure. The Peierls construction of the electron-light coupling is generalized to the multi-band case resulting in a gauge invariant combination of the Peierls intra-band acceleration and dipolar intra-band transitions. We apply the formalism to the study of momentum-dependent (inverse) photo-emission spectra and optical conductivities. The time-resolved spectral function shows a strong renormalization of the charge-transfer gap and a substantial broadening of some of the bands. While the upper Hubbard band exhibits a momentum-dependent broadening, an almost rigid band shift is observed for the ligand bands. The inverse photo-emission spectrum reveals that the inclusion of the non-local and inter-band charge fluctuations lead to a very fast relaxation of holes into the lower Hubbard band. Consistent with the changes in the spectral function, the optical conductivity shows a renormalization of the charge-transfer gap, which is proportional to the photo-doping. The details of the photo-induced changes strongly depend on the dipolar matrix elements, which calls for an ab-initio determination of these parameters.

cond-mat.str-el↗

arXiv2019

Ferromagnetic spin correlations in the two-dimensional Hubbard model

We analyze the dynamical nearest-neighbor and next-nearest-neighbor spin correlations in the 4-site and 8-site dynamical cluster approximation to the two-dimensional Hubbard model. Focusing on the robustness of these correlations at long imaginary times, we reveal enhanced ferromagnetic correlations on the lattice diagonal, consistent with the emergence of composite spin-1 moments at a temperature scale that essentially coincides with the pseudo-gap temperature $T^*$. We discuss these results in the context of the spin-freezing theory of unconventional superconductivity.

cond-mat.str-el↗

arXiv2019

Screening from $e_g$ states and antiferromagnetic correlations in $d^{(1,2,3)}$ perovskites: A $GW$+EDMFT investigation

We perform a systematic {\it ab initio} study of the electronic structure of Sr(V,Mo,Mn)O$_3$ perovskites, using the parameter-free $GW$+EDMFT method. This approach self-consistently calculates effective interaction parameters, taking into account screening effects due to nonlocal charge fluctuations. Comparing the results of a 3-band ($t_{2g}$) description to those of a 5-band ($t_{2g}$+$e_g$) model, it is shown that the $e_g$ states have little effect on the low-energy properties and the plasmonic features for the first two compounds but play a more active role in SrMnO$_3$. In the case of SrMnO$_3$ paramagnetic $GW$+EDMFT yields a metallic low-temperature solution on the verge of a Mott transition, while antiferromagnetic $GW$+EDMFT produces an insulating solution with the correct gap size. We discuss the possible implications of this result for the nature of the insulating state above the Néel temperature, and the reliability of the $GW$+EDMFT scheme.

cond-mat.str-el↗

arXiv2019

Floquet DMFT Analysis of High Harmonic Generation in Mott Insulators

We study the high harmonic generation (HHG) in Mott insulators using Floquet dynamical mean-field theory (DMFT). We show that the main origin of the HHG in Mott insulators is the doublon-holon recombination, and that the character of the HHG spectrum differs depending on the field strength. In the weaker-field regime, the HHG spectrum shows a single plateau as in the HHG from gases, and its cut-off energy $ε_{\rm cut}$ scales linearly with the field strength $E_0$ as $ε_{\rm cut}=Δ_{\rm gap} + αE_0$, where $Δ_{\rm gap}$ is the Mott gap. On the other hand, in the stronger-field regime, multiple plateaus emerge and the $m$-th cut-off scales as $ε_{\rm cut,m}=U + m E_0$. We show that this difference originates from the different dynamics of the doublons and holons in the weak- and strong-field regimes. We also comment on the similarities and differences between HHG from Mott insulators and from semiconductors. This proceedings paper complements our recent work, Phys. Rev. Lett. 121, 057405 (2018), with additional results and analyses.

cond-mat.str-el↗

arXiv2019

NESSi: The Non-Equilibrium Systems Simulation package

The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump-probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation processes. Nonequilibrium Green's functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. We present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green's functions on the L-shaped Kadanoff-Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green's functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green's functions. The library employs a discretization of the Kadanoff-Baym contour into time $N$ points and a high-order implementation of integration routines. The total integrated error scales up to $\mathcal{O}(N^{-7})$, which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.

cs.CE↗

arXiv2019

Photo-enhanced excitonic correlations in a Mott insulator with nonlocal interactions

We investigate the effect of nonlocal interactions on the photo-doped Mott insulating state of the two-dimensional Hubbard model using a nonequilibrium generalization of the dynamical cluster approximation. In particular, we compare the situation where the excitonic states are lying within the continuum of doublon-holon excitations to a set-up where the excitons appear within the Mott gap. In the first case, the creation of nearest-neighbor doublon-holon pairs by excitations across the Mott gap results in enhanced excitonic correlations, but these excitons quickly decay into uncorrelated doublons and holons. In the second case, photo-excitation results in long-lived excitonic states. While in a low-temperature equilibrium state, excitonic features are usually not evident in single-particle observables such as the photoemission spectrum, we show that the photo-excited nonequilibrium system can exhibit in-gap states associated with the excitons. The comparison with exact-diagonalization results for small clusters allows us to identify the signatures of the excitons in the photo-emission spectrum.

cond-mat.str-el↗

arXiv2019

Nickelate superconductors $--$ Multiorbital nature and spin freezing

Superconductivity with a remarkably high $T_c$ has recently been found in Sr-doped NdNiO$_2$ thin films. While this system bears strong similarities to the cuprates, some differences, such as a weaker antiferromagnetic exchange coupling and possible high-spin moments on the doped Ni sites have been pointed out. Here, we investigate the effect of Hund coupling and crystal field splitting in a simple model system and argue that a multiorbital description of nickelate superconductors is warranted, especially in the strongly hole-doped regime. We then look at this system from the viewpoint of the spin-freezing theory of unconventional superconductivity, which provides a unified understanding of unconventional superconductivity in a broad range of compounds. Sr$_{0.2}$Nd$_{0.8}$NiO$_2$ falls into a parameter regime influenced by two spin-freezing crossovers, one related to the emergent multi-orbital nature in the strongly doped regime and the other related to the single-band character and square lattice geometry in the weakly doped regime.

cond-mat.str-el↗

arXiv2019

Ultrafast coupled charge and spin dynamics in strongly correlated NiO

Charge excitations across an electronic band gap play an important role in opto-electronics and light harvesting. In contrast to conventional semiconductors, studies of above-band-gap photoexcitations in strongly correlated materials are still in their infancy. Here we reveal the ultrafast dynamics controlled by Hund's physics in strongly correlated photo-excited NiO. By combining time-resolved two-photon photoemission experiments with state-of-the-art numerical calculations, an ultrafast ($\lesssim$ 10\,fs) relaxation due to Hund excitations and related photo-induced in-gap states are identified. Remarkably, the weight of these in-gap states displays long-lived coherent THz oscillations up to 2\,ps at low temperature. The frequency of these oscillations corresponds to the strength of the antiferromagnetic superexchange interaction in NiO and their lifetime vanishes as the Néel temperature is approached. Numerical simulations of a two-band $t$-$J$ model reveal that the THz oscillations originate from the interplay between local many-body excitations and long-range antiferromagnetic order.

cond-mat.str-el↗

arXiv2019

Revealing Hund's multiplets in Mott insulators under strong electric fields

We investigate the strong-field dynamics of a paramagnetic two-band Mott insulator using real-time dynamical mean-field theory. A dielectric breakdown occurs due to many-body Landau-Zener tunnelling, with a threshold field determined by the gap. For a large range of fields, however, we predict that the tunnelling currents are small enough to allow the observation of field-induced localization of electrons, which becomes most strikingly evident in atomic-like local spin multiplets determined by the Hund's coupling $J$. This field-induced localization might provide a way of measuring the value of $J$ in correlated materials. It should be observable in transition metal oxides using time-resolved photo-emission spectroscopy or optical measurements in the presence of strong THz field transients.

cond-mat.str-el↗

arXiv2019

Out-of-time-ordered correlators of the Hubbard model: SYK strange metal in the spin freezing crossover region

The Sachdev-Ye-Kitaev (SYK) model describes a strange metal that shows peculiar non-Fermi liquid properties without quasiparticles. It exhibits a maximally chaotic behavior characterized by out-of-time-ordered correlators (OTOCs), and is expected to be a holographic dual to black holes. Recently, a striking similarity between the SYK model and the Hund-coupling induced spin-freezing crossover in multi-orbital Hubbard models has been pointed out. To further explore this connection, we study OTOCs for fermionic Hubbard models, which are prototypical models for strongly correlated electrons in solids. We introduce an imaginary-time four-point correlation function with an appropriate time ordering, which by means of the spectral representation and the out-of-time-order fluctuation-dissipation theorem can be analytically continued to real-time OTOCs. Based on this approach, we numerically evaluate real-time OTOCs for Hubbard models in the thermodynamic limit, using the dynamical mean-field theory in combination with a numerically exact continuous-time Monte Carlo impurity solver. The results for the single-orbital model show that a certain spin-related OTOC captures local moment formation in the vicinity of the metal-insulator transition, while the self-energy does not show SYK-like non-Fermi liquid behavior. On the other hand, for the two- and three-orbital models with nonzero Hund coupling we find that the OTOC exhibits a rapid damping at short times and an approximate power-law decay at longer times in the spin-freezing crossover regime characterized by fluctuating local moments and a non-Fermi liquid self-energy $Σ(ω) \sim \sqrtω$. These results are in a good agreement with the behavior of the SYK model, providing firm evidence for the close relation between the spin-freezing crossover physics of multi-orbital Hubbard models and the SYK strange metal.

cond-mat.str-el↗

arXiv2019

First-principles studies of spin-orbital physics in pyrochlore oxides

The pyrochlore oxides $A_2B_2$O$_7$ exhibit a complex interplay between geometrical frustration, electronic correlations, and spin-orbit coupling, due to the lattice structure and active charge, spin, and orbital degrees of freedom. Understanding the properties of these materials is a theoretical chalenge, because their intricate nature depends on material-specific details and quantum many-body effects. Here we review our recent studies based on first-principles calculations and quantum many-body theories for 4$d$ and 5$d$ pyrochlore oxides with $B$=Mo, Os, and Ir. In these studies, the spin-orbit coupling and local electron correlations are treated within the LDA+$U$ and LDA+dynamical mean-field theory formalisms. We also discuss the technical aspects of these calculations.

cond-mat.str-el↗

arXiv2019

High-harmonic generation in quantum spin systems

We theoretically study the high-harmonic generation (HHG) in one-dimensional spin systems. While in electronic systems the driving by AC electric fields produces radiation from the dynamics of excited charges, we consider here the situation where spin systems excited by a magnetic field pulse generate radiation via a time-dependent magnetization. Specifically, we study the magnetic dipole radiation in two types of ferromagnetic spin chain models, the Ising model with static longitudinal field and the XXZ model, and reveal the structure of the spin HHG and its relation to spin excitations. For weak laser amplitude, a peak structure appears which can be explained by time-dependent perturbation theory. With increasing amplitude, plateaus with well-defined cutoff energies emerge. In the Ising model with longitudinal field, the thresholds of the multiple plateaus in the radiation spectra can be explained by the annihilation of multiple magnons. In the XXZ model, which retains the $\mathbf{Z}_{2}$ symmetry, the laser magnetic field can induce a phase transition of the ground state when it exceeds a critical value, which results in a drastic change of the spin excitation character. As a consequence, the first cutoff energy in the HHG spectrum changes from a single-magnon to a two-magnon energy at this transition. Our results demonstrate the possibility of generating high-harmonic radiation from magnetically ordered materials and the usefulness of high-harmonic signals for extracting information on the spin excitation spectrum.

cond-mat.str-el↗

arXiv2019

Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy

Topologically nontrivial two-dimensional materials hold great promise for next-generation optoelectronic applications. However, measuring the Hall or spin-Hall response is often a challenge and practically limited to the ground state. An experimental technique for tracing the topological character in a differential fashion would provide useful insights. In this work, we show that circular dichroism angle-resolved photoelectron spectroscopy (ARPES) provides a powerful tool which can resolve the topological and quantum-geometrical character in momentum space. In particular, we investigate how to map out the signatures of the local Berry curvature by exploiting its intimate connection to the orbital angular momentum. A spin-resolved detection of the photoelectrons allows to extend the approach to spin-Chern insulators. Our predictions are corroborated by state-of-the art \emph{ab initio} simulations employing time-dependent density functional theory, complemented with model calculations. The present proposal can be extended to address topological properties in materials out of equilibrium in a time-resolved fashion.

cond-mat.mes-hall↗

arXiv2019

Cooling by photo-doping $--$ Light-induced symmetry breaking in the Hubbard model

An elusive goal in the field of driven quantum matter is the induction of long-range order. Here, we demonstrate a mechanism based on light-induced evaporative cooling of holes in a correlated electron system. Since the entropy of a filled narrow band grows rapidly with hole doping, the isentropic transfer of holes from a doped Mott insulator to such a band results in a drop of temperature. Strongly correlated Fermi liquids and symmetry-broken states could thus be produced by dipolar excitations. Using nonequilibrium dynamical mean field theory, we show that suitably designed chirped pulses allow to realize this cooling effect. In particular, we demonstrate the emergence of antiferromagnetic order in a system which is initially in a weakly correlated state above the maximum Néel temperature. Our work suggests a general strategy for inducing strong correlation phenomena and electronic orders in light-driven materials or periodically modulated atomic gases in optical lattice potentials.

cond-mat.str-el↗

arXiv2019

Unconventional orbital ordering and emergent dimensional reduction in fulleride superconductors

Non-local order parameters in space-time are proposed to characterize the unconventional orbital-selective conducting state in fulleride superconductors, called the Jahn-Teller metal. In previous works, it has been argued that this state can be interpreted as a spontaneous orbital-selective Mott state, in which the electrons in two of the three $t_{1u}$ molecular orbitals are localized, while those in the third one are metallic. Here, based on the realistic band structure for fullerides, we provide a systematic study of nonlocal order parameters and characterize the Jahn-Teller metal, for which there exists no one-body local order parameter in contrast to conventional orderings. It is shown that the Mottness, or integer filling nature for each orbital due to strong correlation effects, is a relevant feature of the present orbital order. The local orbital moment thus vanishes and the static distortion associated with a conventional orbital moment is absent. Transport characteristics are also investigated, and it is found that the dimensionality is effectively reduced from three to two at low energies, while the cubic nature is recovered at high energies. This accounts for the high upper critical field observed in the superconducting state of the fcc fullerides inside the Jahn-Teller metal regime.

cond-mat.str-el↗

arXiv2019

Hund excitations and the efficiency of Mott solar cells

We study the dynamics of photo-induced charge carriers in realistic models of LaVO3 and YTiO3 polar heterostructures. It is shown that two types of impact ionization processes contribute to the carrier multiplication in these strongly correlated multi-orbital systems: The first mechanism involves local spin state transitions, while the second mechanism involves the scattering of high kinetic energy carriers. Both processes act on the 10 fs timescale and play an important role in the harvesting of high energy photons in solar cell applications. As a consequence, the optimal gap size for Mott solar cells is substantially smaller than for semiconductor devices.

cond-mat.str-el↗