arXiv subjects

Philipp Werner

Publications and source records attributed to Philipp Werner.

At least 37 records · Page 2Linked to original sources

arXiv2025

Photoinduced excitonic magnetism in a multiorbital Hubbard system

Multiorbital Hubbard models with Hund coupling and crystal-field splitting exhibit an instability toward spin-triplet excitonic order in the parameter regime characterized by strong local spin fluctuations. Upon chemical doping, two distinct types of excitonic ferromagnetism have been reported. Using steady-state nonequilibrium dynamical mean-field theory, we demonstrate that photo-doped half-filled systems can host nonthermal counterparts of these excitonic phases and exhibit a rich phase diagram in the space of photo-doping and crystal field splitting. Photo-doping a spin-triplet excitonic insulator provides a route towards nonequilibrium control of magnetic order.

cond-mat.str-el↗

arXiv2025

Memory-Efficient Nonequilibrium Green's Function Framework Built On Quantics Tensor Trains

One of the challenges in diagrammatic simulations of nonequilibrium phenomena in lattice models is the large memory demand for storing momentum-dependent two-time correlation functions. This problem can be overcome with the recently introduced quantics tensor train (QTT) representation of multivariable functions. Here, we demonstrate nonequilibrium Green's function simulations within the $GW$ and Migdal approximations with high momentum resolution, up to times which exceed the capabilities of standard implementations and are long enough to study, e.g., transient Floquet physics during multi-cycle electric field pulses and thermalization dynamics. The self-consistent calculation on the three-leg Kadanoff-Baym contour is fully self-contained, employing only QTT-compressed functions and input functions which are either generated directly in QTT form or obtained via quantics tensor cross interpolation.

cond-mat.str-el↗

arXiv2025

Excitonic correlations in the equilibrium and voltage-biased bilayer Hubbard model: multi-orbital two-particle self-consistent approach

We develop a nonequilibrium multi-orbital extension of the two-particle self-consistent theory and apply it to the bilayer Hubbard model as a minimal platform to investigate correlation effects in the presence of interlayer interactions and tunneling. The method determines vertex corrections in the spin and charge channels self-consistently at the two-particle level, thereby avoiding the spurious finite-temperature phase transitions that limit dynamical mean-field theory in two dimensions. We derive the spectral self-energy and implement the framework directly on the real-frequency axis within the Keldysh nonequilibrium Green's function formalism, enabling the treatment of both equilibrium and non-equilibrium steady states without relying on numerical analytic continuation. As an application, we demonstrate that a pseudogap can emerge in the bilayer Hubbard model when spin, charge, or excitonic fluctuations become sufficiently strong. Instabilities in different channels are also evaluated in an unbiased manner across the parameter space. Remarkably, we find that the excitonic susceptibility grows with increasing interlayer bias, before it gets suppressed at large biases by the charge imbalance between the layers. This work establishes a versatile and computationally efficient framework for investigating correlated multi-orbital systems under nonequilibrium conditions.

cond-mat.str-el↗

arXiv2025

Spin-stripes in the Hubbard model: a combined DMFT and Bethe-Salpeter analysis

The Hubbard model is known to accommodate various electronic orders, including stripes, which are important for understanding the physics of cuprates. We study spin-stripe order in the square lattice Hubbard model as a function of doping and temperature, by solving the Bethe-Salpeter equation with the local vertex from dynamical mean field theory (DMFT), both inside and outside the antiferromagnetic phase. We find broad regions of horizontal/vertical spin stripes at low temperatures for the model with and without next-nearest neighbor hopping. Their wavelength depends on hole doping in a nonlinear fashion, and is highly sensitive to the ratio of nearest and next-nearest neighbor hoppings.

cond-mat.str-el↗

arXiv2025

Predictor-corrector method based on dynamic mode decomposition for tensor-train nonequilibrium Green's function calculations

The nonequilibrium Green's function (NEGF) formalism is a powerful tool to study the nonequilibrium dynamics of correlated lattice systems, but its applicability to realistic system sizes and long timescales is limited by unfavorable memory scaling. While compressed representations, such as the recently introduced quantics tensor train (QTT) format, alleviate the memory bottleneck, the efficiency of QTT-NEGF calculations is hindered by poor initializations and slow or unstable convergence of globally updated self-consistent iterations. Here, we introduce a predictor-corrector solver for QTT-NEGF simulations that combines dynamic mode decomposition (DMD) extrapolation with the recently proposed causality-preserving block-time-stepping updates. The DMD predictor supplies accurate initial guesses that reduce the iteration count of the calculation, while the block-time-stepping correction ensures stable convergence even for long propagation intervals. Applying this method to the Hubbard model on a $32\times 32$ lattice within the nonequilibrium $GW$ approximation, we demonstrate stable propagation up to times of $t_\mathrm{max}=512$ inverse hoppings, surpassing the capabilities of both matrix-based implementations and previous QTT solvers. Our contribution is twofold. (i) We integrate tensor dynamic mode decomposition with the QTT representation, which establishes a general framework that is not limited to NEGFs. (ii) We demonstrate its practical benefits in NEGF simulations, where it enables stable and efficient access to unprecedented timescales at high momentum resolution, thereby advancing controlled studies of long-time dynamics and nonequilibrium steady states in correlated lattice systems.

cond-mat.str-el↗

arXiv2025

Symmetry-breaking perturbations in the Jahn-Teller-Hubbard model

We study the effect of symmetry-breaking perturbations in the multiorbital Hubbard model coupled to anisotropic Jahn-Teller phonons, which is relevant for the description of fulleride superconductors. This system is often approximated by a model with static antiferromagnetic (AFM) Hund's coupling, in which the coupling to the Jahn-Teller phonon is effectively described, but the retardation effect associated with phonon propagation is neglected. We compare the properties of the models with static AFM Hund's coupling and dynamical Jahn-Teller electron-phonon interaction by means of the Eliashberg theory. Considering the susceptibilities for the spin, magnetic orbital, electric orbital, and superconductivity, we reveal a qualitatively different behavior between the two models in the case of the magnetic orbital susceptibility. We further study the effect of a magnetic field on the $s$-wave spin-singlet superconducting state. In the presence of the field, the magnetic orbital susceptibility becomes nonzero due to a combination of multiorbital and retardation effects, while the spin susceptibility remains zero at low temperatures. By analyzing this phenomenon both numerically and analytically, we clarify that odd-frequency pairs induced by the magnetic field play a crucial role in the spin and orbital magnetic susceptibilities. Thus, the magnetic degrees of freedom produce interesting behaviors in the presence of retardation effects associated with electron-phonon coupling.

cond-mat.supr-con↗

arXiv2025

Steady-state dynamical mean field theory based on influence functional matrix product states

We implement the recently developed influence functional matrix product states approach as impurity solver in equilibrium and nonequilibrium dynamical mean field theory (DMFT) calculations of the single-band Hubbard model. The method yields numerically exact descriptions of metallic states without sharp spectral features, at a moderate numerical cost. Systems with narrow quasiparticle or spin-polaron peaks, as well as low-temperature Mott insulators provide more challenges, since these simulations require long time contours or high bond dimensions. A promising field of application is the DMFT simulation of nonequilibrium steady states, which we demonstrate with results for photo-doped Mott systems with long-lived doublon and holon populations.

cond-mat.str-el↗

arXiv2025

Multi-orbital two-particle self-consistent approach -- strengths and limitations

Extending many-body numerical techniques which are powerful in the context of simple model calculations to the realm of realistic material simulations can be a challenging task. Realistic systems often involve multiple active orbitals, which increases the complexity and numerical cost because of the large local Hilbert space and the large number of interaction terms or sign-changing off-diagonal Green's functions. The two-particle self-consistent approach (TPSC) is one such many-body numerical technique, for which multi-orbital extensions have proven to be involved due to the substantially more complex structure of the local interaction tensor. In this paper we extend earlier multi-orbital generalizations of TPSC by setting up two different variants of a fully self-consistent theory for TPSC in multi-orbital systems. We first investigate the strengths and limitations of the approach analytically and then benchmark both variants against dynamical mean-field theory (DMFT) and D-TRILEX results. We find that the exact behavior of the system can be faithfully reproduced in the weak-coupling regime, while at stronger couplings the performance of the two TPSC variants strongly depends on details of the system.

cond-mat.str-el↗

arXiv2025

Tensor cross interpolation approach for quantum impurity problems based on the weak-coupling expansion

We apply the tensor cross interpolation (TCI) algorithm to solve equilibrium quantum impurity problems with high precision based on the weak-coupling expansion. The TCI algorithm, a kind of active learning method, factorizes high-dimensional integrals that appear in the perturbative expansion into a product of low-dimensional ones, enabling us to evaluate higher-order terms efficiently. This method is free from the sign problem which quantum Monte Carlo methods sometimes suffer from, and allows one to directly calculate the free energy. We benchmark the TCI impurity solver on an exactly solvable impurity model, and find good agreement with the exact solutions. We also incorporate the TCI impurity solver into the dynamical mean-field theory to solve the Hubbard model, and show that the metal-to-Mott insulator transition is correctly described with comparable accuracy to the Monte Carlo methods. Behind the effectiveness of the TCI approach for quantum impurity problems lies the fact that the integrands in the weak-coupling expansion naturally have a low-rank structure in the tensor-train representation.

cond-mat.str-el↗

arXiv2025

Ultrafast Electronic Structure Engineering in 1$T$-TaS$_2$: Role of Doping and Amplitude Mode Dynamics

In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the electronic structure to optical excitations to reveal the effect of chemical electron doping on this complex interplay. Transient changes in pristine and electron-doped 1$T$ -TaS$_2$ are measured by femtosecond time-resolved photoelectron spectroscopy and compared to theoretical modeling based on non-equilibrium dynamical mean-field theory and density functional theory. The fine changes in the oscillatory signal of the charge density wave amplitude mode indicate phase-dependent modifications in the Coulomb interaction and the hopping. Furthermore, we find an enhanced fraction of monolayers in the doped system. Our work demonstrates how the combination of time-resolved spectroscopy and advanced theoretical modeling provides insights into the physics of correlated transition metal dichalcogenides.

cond-mat.str-el↗

arXiv2025

Effect of Interlayer Stacking on the Electronic Properties of 1$T$-TaS$_2$

Controlled stacking of van der Waals materials is a powerful tool for exploring the physics of quantum condensed matter. Given the small binding between layers, exploitation for engineering will require a breakthrough in stacking methodology, or an ability to take advantage of thicker defective stacks. Here we describe computational groundwork for the latter, using -- on account of its promise for cold memory applications -- 1$T$-TaS$_2$ as a model system. Comparing recursive Hendricks-Teller calculations and Monte Carlo simulations to published X-ray diffraction data, we obtain the key parameters describing the random stacking in mesoscopic flakes. These then regulate the electronic structures via specification of the random stacks in dynamical mean-field theory simulations. Hubbard repulsion induces strongly correlated metallic, band and Mott insulating layers, providing compelling evidence that electronic properties follow from the coexistence of more than the metallic and insulating planes associated by ordinary band theory.

cond-mat.str-el↗

arXiv2025

Strong coupling impurity solver based on quantics tensor cross interpolation

Numerical methods capable of handling nonequilibrium impurity models are essential for the study of transport problems and the solution of the nonequilibrium dynamical mean field theory (DMFT) equations. In the strong correlation regime, the self-consistently resummed hybridization expansion is an appealing strategy, which however has been employed so far mainly in the lowest-order noncrossing approximation. At higher orders, standard implementations become numerically costly, but a significant speed-up can be achieved by evaluating multidimensional integrals in an approximate factorized form. Here we develop a one-crossing approximation solver based on the recently introduced quantics tensor cross interpolation, and demonstrate its accuracy and efficiency with applications to the Anderson impurity model and nonequilibrium steady-state DMFT calculations for the Hubbard model.

cond-mat.str-el↗

arXiv2025

The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling

The exploration of ultrafast phenomena is a frontier of condensed matter research, where the interplay of theory, computation, and experiment is unveiling new opportunities for understanding and engineering quantum materials. With the advent of advanced experimental techniques and computational tools, it has become possible to probe and manipulate nonequilibrium processes at unprecedented temporal and spatial resolutions, providing insights into the dynamical behavior of matter under extreme conditions. These capabilities have the potential to revolutionize fields ranging from optoelectronics and quantum information to catalysis and energy storage. This Roadmap captures the collective progress and vision of leading researchers, addressing challenges and opportunities across key areas of ultrafast science. Contributions in this Roadmap span the development of ab initio methods for time-resolved spectroscopy, the dynamics of driven correlated systems, the engineering of materials in optical cavities, and the adoption of FAIR principles for data sharing and analysis. Together, these efforts highlight the interdisciplinary nature of ultrafast research and its reliance on cutting-edge methodologies, including quantum electrodynamical density-functional theory, correlated electronic structure methods, nonequilibrium Green's function approaches, quantum and ab initio simulations.

cond-mat.mtrl-sci↗

arXiv2025

Real-frequency TPSC+DMFT investigation of the square-lattice Hubbard model

We investigate the two-dimensional Hubbard model using a real-frequency implementation of the TPSC+DMFT approach. This hybrid method combines the nonlocal correlations captured by the Two-Particle Self-Consistent (TPSC) approach with the local dynamical correlations of Dynamical Mean-Field Theory (DMFT). The results demonstrate that TPSC+DMFT effectively describes pseudogap physics and nonlocal fluctuations in the moderately correlated regime, while also reproducing the Mott insulating state at larger interaction strengths. For doped Mott insulators, we find that TPSC+DMFT captures the evolution of Fermi pockets into Fermi arcs, consistent with the results from cluster DMFT and photoemission studies. These findings highlight the capability of TPSC+DMFT to bridge the gap between weak and strong coupling physics in Hubbard models, providing insights into spin and charge fluctuations, as well as their role in the pseudogap formation.

cond-mat.str-el↗

arXiv2024

Role of phonon coupling in driving photo-excited Mott insulators towards a transient superconducting steady state

Understanding light-induced hidden orders is relevant for nonequilibrium materials control and future ultrafast technologies. Hidden superconducting order, in particular, has been a focus of recent experimental and theoretical efforts. In this study, we investigate the stability of light-induced $η$ pairing. Using a memory truncated implementation of nonequilibrium dynamical mean field theory (DMFT) and entropy cooling techniques, we study the long-time dynamics of the photoinduced superconducting state. In the presence of coupling to a cold phonon bath, the photodoped system reaches a quasi-steady state, which can be sustained over a long period of time in large-gap Mott insulators. We show that this long-lived prethermalized state is well described by the nonequilibrium steady state implementation of DMFT.

cond-mat.str-el↗

arXiv2024

Probing enhanced superconductivity in van der Waals polytypes of V$_x$TaS$_2$

Layered transition metal dichalcogenides (TMDs) stabilize in multiple structural forms with profoundly distinct and exotic electronic phases. Interfacing different layer types is a promising route to manipulate TMDs' properties, not only as a means to engineer quantum devices, but also as a route to explore fundamental physics in complex matter. Here we use angle-resolved photoemission (ARPES) to investigate a strong layering-dependent enhancement of superconductivity in TaS$_2$, in which the superconducting transition temperature, $T_c$, of its $2H$ structural phase is nearly tripled when insulating $1T$ layers are inserted into the system. The study is facilitated by a novel vanadium-intercalation approach to synthesizing various TaS$_2$ polytypes, which improves the quality of ARPES data while leaving key aspects of the electronic structure and properties intact. The spectra show the clear opening of the charge density wave gap in the pure $2H$ phase and its suppression when $1T$ layers are introduced to the system. Moreover, in the mixed-layer $4Hb$ system, we observe a strongly momentum-anisotropic increase in electron-phonon coupling near the Fermi level relative to the $2H$ phase. Both phenomena help to account for the increased $T_c$ in mixed $2H$/$1T$ layer structures.

cond-mat.supr-con↗

arXiv2024

Multidimensional coherent spectroscopy of correlated lattice systems

Multidimensional coherent spectroscopy (MDCS) has been established in quantum chemistry as a powerful tool for studying the nonlinear response and nonequilibrium dynamics of molecular systems. More recently, the technique has also been applied to correlated electron materials, where the interplay of localized and itinerant states makes the interpretation of the spectra more challenging. Here we use the Keldysh contour representation of effective models and nonequilibrium dynamical mean field theory to systematically study the MDCS signals of prototypical correlated lattice systems. By analyzing the current induced by sequences of ultrashort laser pulses we demonstrate the usefulness of MDCS as a diagnostic tool for excitation pathways and coherent processes in correlated solids. We also show that this technique allows to extract detailed information on the nature and evolution of photo-excited nonequilibrium states.

cond-mat.str-el↗

arXiv2024

Momentum-Resolved Fingerprint of Mottness in Layer-Dimerized Nb$_3$Br$_8$

In a well-ordered crystalline solid, insulating behaviour can arise from two mechanisms: electrons can either scatter off a periodic potential, thus forming band gaps that can lead to a band insulator, or they localize due to strong interactions, resulting in a Mott insulator. For an even number of electrons per unit cell, either band- or Mott-insulators can theoretically occur. However, unambiguously identifying an unconventional Mott-insulator with an even number of electrons experimentally has remained a longstanding challenge due to the lack of a momentum-resolved fingerprint. This challenge has recently become pressing for the layer dimerized van der Waals compound Nb$_3$Br$_8$, which exhibits a puzzling magnetic field-free diode effect when used as a weak link in Josephson junctions, but has previously been considered to be a band-insulator. In this work, we present a unique momentum-resolved signature of a Mott-insulating phase in the spectral function of Nb$_3$Br$_8$: the top of the highest occupied band along the out-of-plane dimerization direction $k_z$ has a momentum space separation of $Δk_z=2π/d$, whereas the valence band maximum of a band insulator would be separated by less than $Δk_z=π/d$, where $d$ is the average spacing between the layers. As the strong electron correlations inherent in Mott insulators can lead to unconventional superconductivity, identifying Nb$_3$Br$_8$ as an unconventional Mott-insulator is crucial for understanding its apparent time-reversal symmetry breaking Josephson diode effect. Moreover, the momentum-resolved signature employed here could be used to detect quantum phase transition between band- and Mott-insulating phases in van der Waals heterostructures, where interlayer interactions and correlations can be easily tuned to drive such transition.

cond-mat.str-el↗