arXiv subjects

Philipp Werner

Publications and source records attributed to Philipp Werner.

At least 19 recordsLinked to original sources

arXiv2026

Electronic correlations and dynamical screening with ab initio quantum embedding

First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT that combines nonlocal correlations at the $GW$ level with a non-perturbative treatment of local correlations within extended dynamical mean-field theory (EDMFT), with a well-defined double-counting correction and a self-consistently determined impurity interaction. Self-consistency in both the Green's function and the dynamically screened interaction is essential for describing screening processes across energy scales. A key ingredient that makes it computationally feasible is the compression of two-particle correlation functions using interpolative separable density fitting (ISDF). Applying the scheme to the Mott insulator SrMnO$_3$ and the correlated metal LaNiO$_3$, we show that the self-consistent effective local interaction resolves the overscreening inherent to constrained-RPA approaches. For SrMnO$_3$, this stabilizes a Mott-insulating state in quantitative agreement with experiment, while for LaNiO$_3$ local EDMFT corrections yield a quasiparticle mass enhancement consistent with ARPES. These results establish fully self-consistent $GW$+EDMFT as a reliable \emph{ab initio} framework for strongly correlated quantum materials.

cond-mat.str-el↗

arXiv2026

Nonperturbative Nonlinear Hall Effect in Nonequilibrium Steady States

The nonlinear Hall effect in quantum materials has attracted broad interest, yet most existing studies focus on the weak-field, perturbative regime. Here we develop a nonperturbative approach based on nonequilibrium steady-state Green's functions for dc-field-driven lattice systems, with dissipation and interactions incorporated through self-energies beyond the constant relaxation-time approximation and interband transitions treated alongside their intraband counterparts. Applied to a two-band semimetal model, our approach provides direct access to the strong-field Hall response beyond the nonperturbative crossover where the edge of the nonequilibrium distribution reaches Berry-curvature hot spots, a regime in which constant relaxation-time estimates and Berry curvature dipole calculations become unreliable. We further demonstrate that interaction and electron-phonon self-energies within dynamical mean-field theory can substantially change the Hall signal. Our framework enables quantitative simulations of nonequilibrium nonlinear Hall phenomena and provides guidance for strong-field transport experiments.

cond-mat.str-el↗

arXiv2026

Quantics tensor cross interpolation for high-order strong-coupling expansions

Real-time impurity solvers enable the study of transport phenomena and the description of nonequilibrium lattice systems within the framework of dynamical mean-field theory (DMFT). They also provide direct access to the spectral functions of both equilibrium and nonequilibrium systems. A widely used approach is the self-consistent strong-coupling expansion, whose lowest-order implementation corresponds to the non-crossing approximation. Higher-order implementations, however, are computationally demanding because the number of diagram topologies grows factorially with expansion order, while the evaluation of self-energies and Green's functions requires increasingly high-dimensional integrations. Here, we demonstrate that the latter challenge can be mitigated by employing quantics tensor cross interpolation in a variable-separated framework. Compared with the previously used scale-separated approach, the new scheme yields substantially lower bond dimensions and capacitates self-consistent steady-state DMFT calculations up to fourth order. We illustrate its performance with representative results for both equilibrium and photo-doped systems. In addition, we analyze the convergence of the strong-coupling expansion in the challenging noninteracting limit by computing diagrams up to sixth order. At this order, the onset of the asymptotic regime of the strong-coupling expansion becomes apparent, which allows the application of extrapolation techniques.

cond-mat.str-el↗

arXiv2026

Nonequilibrium electron-phonon dynamics with high momentum resolution: Thermalization bottlenecks and the effects of phonon dispersion

The nonequilibrium interplay of electrons and phonons plays an important role in the thermalization of solids, yet the microscopic picture of transient states and relaxation pathways remains incomplete. Previous nonequilibrium Green's function (NEGF) studies with full two-time dependence were restricted to local phonons and local self-energy approximations, leaving momentum-dependent phonon dynamics largely unexplored. Here, we demonstrate the recently developed quantics-tensor-train (QTT) NEGF framework via large-scale lattice simulations of models with arbitrary phonon dispersions. QTTs provide a memory-efficient representation of full two-time Green's functions, enabling momentum-resolved simulations with full electron-phonon feedback on lattices up to 256x256 sites. Comparing optical and acoustic phonon models, we reveal a hierarchy of relaxation bottlenecks that extends the well-known phonon-window bottleneck effect. For optical phonons, we confirm the main phonon-energy window and uncover an additional reduced window separating momentum-space regions with excess and deficit electronic population. We also identify a separate phonon-thermalization bottleneck rooted in momentum-dependent coupling to the particle-hole continuum. High momentum and frequency resolution makes the phonon--charge correspondence directly visible. For acoustic phonons, the phonon-energy window acquires pronounced momentum dependence dictated by energy and momentum conservation. The reduced window becomes asymmetric, and directional scattering between Brillouin-zone regions produces a persistent bottleneck for low-momentum phonon modes. Our results establish diagrammatic QTT-NEGF simulations as a scalable framework for quantitative nonequilibrium electron-phonon dynamics, overcoming previous lattice-size and propagation-time limitations and providing accurate reference data for time-resolved spectroscopies.

cond-mat.str-el↗

arXiv2026

Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators

Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a poor description of the gap size and electronic structure due to the lack of vertex corrections. While it is hard to predict at which order corrections can be neglected, local vertex corrections to all orders can be consistently included by combining $GW$ with extended dynamical mean field theory (EDMFT). Here, we show that \textit{ab initio} multitier $GW$+EDMFT calculations, which achieve full self-consistency in a suitably defined low-energy space, provide an accurate description of semiconductors and band insulators, comparable to the established methods which are typically used for this class of materials. Our results demonstrate that the range of applicability of $GW$+EDMFT extends to weakly correlated systems, and they imply that despite the weak correlations, local vertex corrections are an important ingredient in the diagrammatic treatment of semiconductors and band insulators.

cond-mat.str-el↗

arXiv2026

Amplitude mode in two-dimensional coherent spectroscopy of weak-coupling antiferromagnets

Two-dimensional coherent spectroscopy (2DCS) provides insights into the nonlinear response of correlated lattice systems. We simulate multipulse excitations in the Hubbard model using nonequilibrium dynamical mean-field theory to extract the 2DCS signal of weak-coupling antiferromagnets with and without local potential disorder. By comparing calculations with static and dynamic Hartree terms, and analyzing the waiting-time dependence of the signal, we identify the contribution of the collective amplitude mode to the spectroscopic features and the relevant underlying processes. With broadband pulses, the rephasing and nonrephasing peaks at the gap energy are found to be of predominant amplitude mode character. Using narrow-band pulses, we also demonstrate a strong enhancement of these amplitude mode-related signals at a pulse frequency of half the gap size.

cond-mat.str-el↗

arXiv2026

Weak-coupling tensor cross interpolation impurity solver for nonequilibrium dynamical mean-field theory

Simulating nonequilibrium quantum many-body systems remains a major challenge due to the exponential growth of the computational complexity with real time. Here we implement a nonequilibrium impurity solver based on the weak-coupling expansion and the tensor cross interpolation (TCI), and apply it to nonequilibrium dynamical mean-field theory (DMFT). The method approximates the integrands of the high-dimensional integrals arising in the weak-coupling expansion in a tensor-train form, enabling efficient evaluations without stochastic sampling and thereby mitigating the sign problem affecting continuous-time quantum Monte Carlo (CT-QMC) methods. Benchmark calculations for an exactly solvable nonequilibrium impurity model agree well with the exact results and reveal a low-rank structure of the integrands. When applied to interaction-quench problems in the half-filled Hubbard model, the method reproduces fast thermalization at a critical interaction strength with accuracy comparable to CT-QMC. Away from half filling, where the sign problem becomes even more severe, the present approach remains well controlled, revealing a crossover instead of a sharply defined fast thermalization point in the 3/4-filled case. The solver can also be applied to steady-state DMFT problems, yielding accurate spectral functions in the metallic regime without analytic continuation.

cond-mat.str-el↗

arXiv2026

$η$-pairing in metallic and particle-hole asymmetric systems

Light-induced superconducting-like states have been reported in several classes of correlated materials. From a theoretical point of view, the induction of $η$-pairing is a promising route to nonthermal superconductivity. Numerical studies of photo-doped Mott systems revealed $η$-pairing states with very high effective critical temperatures. These investigations were however restricted to particle-hole symmetric states in large-gap Mott insulators, while the experiments were performed on strongly correlated metallic systems. It is thus relevant to explore if $η$-pairing also exists in non-particle-hole symmetric setups and in photo-excited metallic states. Here we use steady-state nonequilibrium dynamical mean field theory combined with a strong-coupling impurity solver up to third order to investigate this issue. We find that in the strongly correlated regime with large Mott gap, and for low effective doublon and holon temperatures, $η$-pairing is robust against changes in the total filling and an imbalance in the doublon and holon density. An asymmetry in the effective doublon and holon temperatures can however strongly suppress the order parameter. In photo-doped metallic systems with a three-peak structure in the local density of states, $η$-pairing can be realized in set-ups with positive doublon and holon temperatures and a population inversion in the low-energy quasi-particle band.

cond-mat.str-el↗

arXiv2026

Ultrafast dynamics of excitons in black phosphorus

Excitons are key quasiparticles determining the optical properties of solids. As such, they can be utilized to coherently control the electronic structure of materials using optical femtosecond pulses. Identifying the decoherence mechanism during the early non-equilibrium dynamics is crucial to achieve light-induced band-structure engineering in semiconductors. Here, we generate excitons in the direct band gap semiconductor black phosphorus with a resonant mid-infrared photoexcitation. Using time- and angle-resolved photoemission spectroscopy, we track their complex ultrafast dynamics on the few-picosecond time scale. We develop a quantum-kinetic theoretical framework to model the decoherence of excitons into dark excitons via phonon scattering. By combining simulation and experiment, we quantify key parameters describing the early dynamics of the excitons. Our work highlights phonon-mediated intravalley scattering as a fundamental limitation for coherent exciton phenomena in single-valley semiconductors.

cond-mat.mtrl-sci↗

arXiv2026

Superconductivity-enhanced phonon angular momentum

We theoretically investigate the properties of phonon angular momentum in the superconducting state, using fulleride compounds in an external magnetic field as a model system. The electron orbital angular momentum injected by an external field is transferred to the phonon subsystem via electron--phonon coupling. We show that this field-induced phonon angular momentum is significantly enhanced and undergoes a sign reversal upon entering the superconducting state. In the normal state, the dominant energy scale governing the response function is the electronic bandwidth $D$. In the superconducting state, the phonon energy scale $ω_1$ enters the denominator, leading to an enhancement of order $D/ω_1$. The observed sign change in the response can be explained by the competition between Fermi surface and Fermi volume contributions.

cond-mat.supr-con↗

arXiv2026

Strange metallicity in the Kagome metal Ni$_3$In: a DMFT investigation

Strange metallicity, characterized by a linear temperature dependence of the resistivity, is observed in a broad range of correlated materials, including heavy-fermion compounds and cuprate superconductors. It has also recently been reported for the Kagome metal Ni$_3$In, where almost localized and itinerant electronic degrees of freedom coexist as a result of a partially flat band. We investigate the correlated electronic structure and transport properties of Ni$_3$In with dynamical mean field theory (DMFT) calculations performed on a minimal single-band Hubbard model, constructed from compact molecular orbitals. Despite the large band filling, even for moderate Hubbard repulsion, we observe a non-Fermi-liquid like frequency dependence of the self-energy, as well as the formation of local magnetic moments. With increased hole doping, a crossover to a heavy Fermi-liquid regime is found. We interpret these results in terms of an effective model for the partially filled narrow band near $k_z=0$.

cond-mat.str-el↗

arXiv2026

NESSi 2.0: The Non-Equilibrium Systems Simulation package version 2.0

Nonequilibrium Green's functions provide a powerful framework for studying quantum many-body dynamics including the laser-induced dynamics in solids. The Non-Equilibrium Systems Simulation package (NESSi) offers an efficient platform for such simulations, ranging from perturbative approaches like nonequilibrium $GW$ to nonequilibrium dynamical mean-field theory. However, simulations based on nonequilibrium Green's functions become computationally demanding when the dynamics span a large temporal range, such as from sub-femtosecond electron dynamics to the picosecond dynamics of collective modes. Due to the memory integral in the Kadanoff-Baym equations, which serve as equations of motion for nonequilibrium Green's functions, the computational cost scales as $\mathcal{O}(N_t^3)$ with the number of timesteps $N_t$, and the memory requirement scales as $\mathcal{O}(N_t^2)$. In this work, we extend NESSi by incorporating techniques that aim to overcome this bottleneck: (i) By truncating the memory integrals in the KBE to a maximum of $N_c$ timesteps, the computational complexity is reduced to $\mathcal{O}(N_tN_c^2)$, and the memory requirement to $\mathcal{O}(N_c^2)$. Provided that the results converge with respect to the cutoff $N_c$, memory truncation allows to extend the simulations to significantly longer times. (ii) We introduce functionalities to describe nonequilibrium steady states, i.e. time-translationally invariant nonequilibrium states. Such states are relevant for transport settings, and they provide an approximate description of slowly evolving (prethermal) nonequilibrium states.

cond-mat.str-el↗

arXiv2026

High-temperature $η$-pairing superconductivity in the photodoped Hubbard model

We investigate superconductivity emerging in the photodoped Mott insulating Hubbard model using steady-state dynamical mean-field theory implemented on the real-frequency axis. By employing high-order strong-coupling impurity solvers, we obtain the nonequilibrium phase diagram for photoinduced $η$-pairing superconductivity with a remarkably high effective critical temperature. We further identify a superconducting gap in the momentum-resolved spectral function and optical conductivity, providing spectroscopic signatures accessible to experiments. Our results highlight a route to a controllable form of high-temperature superconductivity in nonequilibrium strongly correlated systems, fundamentally distinct from the equilibrium $s$-wave pairing state in the attractive Hubbard model or cuprate-like $d$-wave superconductors.

cond-mat.str-el↗

arXiv2026

Plasmon assisted superconductivity in LiTi$_2$O$_4$

We combine $GW$ plus extended dynamical mean field theory ($GW$+EDMFT) with the density functional theory for superconductors (SCDFT) framework to study the electronic properties of LiTi$_2$O$_4$. Excellent agreement with experiment is obtained for the density of states, mass enhancement, Sommerfeld coefficient and superconducting $T_c$, if the dynamical nature of the screened Coulomb interaction is taken into account. Our results show that the coupling to collective charge fluctuations (plasmons) plays an important role in the pairing mechanism and explains the remarkably high $T_c$ of this moderately correlated spinel compound.

cond-mat.supr-con↗

arXiv2025

2D coherent spectroscopy signatures of exciton condensation in Ta$_2$NiSe$_5$

We show that the nonlinear optical response probed by two-dimensional coherent spectroscopy (2DCS) can discriminate between excitonic and lattice driven order. In the excitonic regime of a realistic model of Ta$_2$NiSe$_5$, the third order 2DCS signals are strongly enhanced by the condensate's amplitude and phase modes, with negligible contributions from single-particle excitations. In the linear optical response, in contrast, single-particle and collective-mode contributions overlap. With increasing electron-phonon coupling, the amplitude mode contribution to 2DCS initially remains robust, but then drops rapidly and remains small in the phonon-dominated regime -- even in systems with large order parameter. 2DCS also aids the detection of the massive relative phase mode, which is analogous to the Leggett mode in superconductors. Our analysis, based on the time-dependent Hartree-Fock approach, demonstrates that 2DCS can track the emergence of the symmetry-broken state and the crossover from Coulomb-driven to phonon-driven order.

cond-mat.str-el↗

arXiv2025

A causality-based divide-and-conquer algorithm for nonequilibrium Green's function calculations with quantics tensor trains

We propose a causality-based divide-and-conquer algorithm for nonequilibrium Green's function calculations with quantics tensor trains. This algorithm enables stable and efficient extensions of the simulated time domain by exploiting the causality of Green's functions. We apply this approach within the framework of nonequilibrium dynamical mean-field theory to the simulation of quench dynamics in symmetry-broken phases, where long-time simulations are often required to capture slow relaxation dynamics. We demonstrate that our algorithm allows to extend the simulated time domain without a significant increase in the cost of storing the Green's function.

cond-mat.str-el↗

arXiv2025

Third-order strong-coupling impurity solver for real-frequency DMFT: Accurate spectral functions for antiferromagnetic and photo-doped states

We present a real-frequency third-order strong-coupling impurity solver which employs quantics tensor cross interpolation (QTCI) for an efficient evaluation of the diagram weights. Applying the method to dynamical mean-field theory (DMFT) calculations of the single-band Hubbard model on the Bethe lattice, we clarify the interaction and temperature range in which the third-order approach yields accurate results. Since the calculations are implemented on the real-time/frequency axis, the detailed structure of spectral functions can be obtained without analytical continuation, as we demonstrate with examples for paramagnetic, antiferromagnetic and photo-doped states. Our work establishes a viable path toward high-order, real-frequency impurity solvers for both equilibrium and non-equilibrium DMFT studies.

cond-mat.str-el↗

arXiv2025

Collective excitations and divergent spin currents in non-centrosymmetric superconductors

We study the collective modes in a non-centrosymmetric superconductor with Rashba spin-orbit coupling under laser irradiation. The concept of Anderson Pseudospin Resonance allows to reveal how laser driving gives rise not only to the established resonant enhancement of the third harmonic response, but also to a resonant enhancement in the second harmonic response of the spin current. We propose a theory which explains the phenomenon without including interband transitions. The theory is corroborated by numerical simulations which incorporate interband effects and allow us to clarify the signatures of the collective modes in the long-time dynamics of the superconductor.

cond-mat.supr-con↗