Publications

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$\Delta$S$^z$=2 quantum magnetization discontinuities proportional in number to the spin s in C$_{60}$: Origin and the role of symmetry

Nikolaos P. Konstantinidis

SciPost Phys. 15, 037 (2023) · published 31 July 2023 | · pdf

The quantum antiferromagnetic Heisenberg model on the fullerene C$_{60}$ in a magnetic field has $4s$ ground-state magnetization discontinuities with $\Delta S^z=2$ as a function of the spin quantum number $s$ that disappear at the classical limit. The molecule can be seen as the fullerene C$_{20}$ with interpentagon interactions that generate the discontinuities when sufficiently strong. The discontinuities originate from the antiferromagnetic Ising limit for both molecules. The results show how spatial symmetry dictates the magnetic response of the $I_h$ fullerene molecules.
Transient superconductivity in three-dimensional Hubbard systems by combining matrix-product states and self-consistent mean-field theory

Svenja Marten, Gunnar Bollmark, Thomas Köhler, Salvatore R. Manmana, Adrian Kantian

SciPost Phys. 15, 236 (2023) · published 12 December 2023 | · pdf

We combine matrix-product-state (MPS) and mean-field (MF) methods to model the real-time evolution of a three-dimensional (3D) extended Hubbard system formed from one-dimensional (1D) chains arrayed in parallel with weak coupling in-between them. This approach allows us to treat much larger 3D systems of correlated fermions out-of-equilibrium over a much more extended real-time domain than previous numerical approaches. We deploy this technique to study the evolution of the system as its parameters are tuned from a charge-density wave phase into the superconducting regime, which allows us to investigate the formation of transient non-equilibrium superconductivity. In our ansatz, we use MPS solutions for chains as input for a self-consistent time-dependent MF scheme. In this way, the 3D problem is mapped onto an effective 1D Hamiltonian that allows us to use the MPS efficiently to perform the time evolution, and to measure the BCS order parameter as a function of time. Our results confirm previous findings for purely 1D systems that for such a scenario a transient superconducting state can occur.
Adiabatic and irreversible classical discrete time crystals

Adrian Ernst, Anna M. E. B. Rossi, Thomas M. Fischer

SciPost Phys. 13, 091 (2022) · published 11 October 2022 | · pdf

We simulate the dynamics of paramagnetic colloidal particles that are placed above a magnetic hexagonal pattern and exposed to an external field periodically changing its direction along a control loop. The conformation of three colloidal particles above one unit cell adiabatically responds with half the frequency of the external field creating a time crystal at arbitrary low frequency. The adiabatic time crystal occurs because of the non-trivial topology of the stationary manifold. When coupling colloidal particles in different unit cells, many body effects cause the formation of topologically isolated time crystals and dynamical phase transitions between different adiabatic reversible and non-adiabatic irreversible space-time-crystallographic arrangements.
Real-space spectral simulation of quantum spin models: Application to generalized Kitaev models

Francisco M. O. Brito, Aires Ferreira

SciPost Phys. Core 7, 006 (2024) · published 21 February 2024 | · pdf

The proliferation of quantum fluctuations and long-range entanglement presents an outstanding challenge for the numerical simulation of interacting spin systems with exotic ground states. Here, we present a toolset of Chebyshev polynomial-based iterative methods that provides a unified framework to study the thermodynamical properties, critical behavior and dynamics of frustrated quantum spin models with controlled accuracy. Similar to previous applications of the Chebyshev spectral methods to condensed matter systems, the algorithmic complexity scales linearly with the Hilbert space dimension and the Chebyshev truncation order. Using this approach, we study two paradigmatic quantum spin models on the honeycomb lattice: the Kitaev-Heisenberg (K-H) and the Kitaev-Ising (K-I) models. We start by applying the Chebyshev toolset to compute nearest-neighbor spin correlations, specific heat and entropy of the K-H model on a 24-spin cluster. Our results are benchmarked against exact diagonalization and a popular iterative method based on thermal pure quantum states. The transitions between a variety of magnetic phases, namely ferromagnetic, Néel, zigzag and stripy antiferromagnetic and quantum spin liquid phases are obtained accurately and efficiently. We also determine the temperature dependence of the spin correlations, over more than three decades in temperature, by means of a finite temperature Chebyshev polynomial method introduced here. Finally, we report novel dynamical signatures of the quantum phase transitions in the K-I model. Our findings suggest that the efficiency, versatility and low-temperature stability of the Chebyshev framework developed here could pave the way for previously unattainable studies of quantum spin models in two dimensions.
Pressure-dependent structural and electronic instabilities in LaSb$_2$

Theodore I. Weinberger, Christian K. de Podesta, Jiasheng Chen, Stephen A. Hodgson, F. Malte Grosche

SciPost Phys. Proc. 11, 018 (2023) · published 6 June 2023 | · pdf

LaSb$_2$ exhibits a large, non-saturating, linear magnetoresistance at low temperatures, defying the expectations of Fermi liquid theory. This is thought to be caused by charge density wave order emerging below an abrupt, hysteretic anomaly in the resistivity at $\sim$ 355 K. We find that, under hydrostatic pressure, this anomaly becomes much more pronounced, develops strong hysteresis, and shifts rapidly towards lower temperatures. The anomaly is fully suppressed by only 6 kbar. Moreover, we observe a second transition anomaly at lower temperature, which likewise disappears under pressure. These findings are discussed in the context of a structural transition recently discovered in the sister material CeSb$_2$ and of density functional theory calculations, which indicate that the SmSb$_2$-type structure adopted by LaSb$_2$ at ambient conditions is unstable at moderate applied pressures.
Josephson effects between the Kitaev ladder superconductors

Osamu Kanehira, Hiroki Tsuchiura

SciPost Phys. Proc. 11, 014 (2023) · published 6 June 2023 | · pdf

The two-leg ladder system consisting of the Kitaev chains is known to exhibit a richer phase diagram than that of the single chain. We theoretically investigate the variety of the Josephson effects between the ladder systems. We consider the Josephson phase difference $\theta$ between these two ladder systems as well as the phase difference $\phi$ between the parallel chains in each ladder system. The total energy of the junction at $T = 0$ is calculated by a numerical diagonalization method as functions of $\theta$, $\phi$, and also a transverse hopping $t_{\perp}$ in the ladders. We find that, by controlling $t_{\perp}$ and $\phi$, the junction exhibits not only the fractional Josephson effect for the phase difference $\theta$, but also the usual 0-junction and even $\pi$-junction properties.
Photoinduced pairing in Mott insulators

Satoshi Ejima, Holger Fehske

SciPost Phys. Proc. 11, 009 (2023) · published 5 June 2023 | · pdf

Utilizing time-evolution techniques in (infinite) matrix-product-state representation, we study the non-equilibrium dynamics of driven Mott insulators and demonstrate photoinduced $\eta$ pairing directly in the thermodynamic limit. Analyzing the time evolution of the corresponding pairing correlations, we determine the optimal laser pump parameters for which long-range $\eta$-pairing becomes dominant after pulse irradiation. The time-dependent photoemission spectra for this optimal pump parameter set show clear signatures of the photoinduced insulator-to-metal phase transition related to the formation of $\eta$ pairs.
Real-time ab initio description of the photon-echo mechanisms in extended systems: the case study of bulk GaAs

Marco D'Alessandro, Davide Sangalli

SciPost Phys. 12, 193 (2022) · published 13 June 2022 | · pdf

In this paper we present an ab initio real-time analysis of free polarization decay and photon echo in extended systems. As a prototype material, we study bulk GaAs driven by ultra-short laser pulses of 10 fs (energy spread of 0.4 eV), with frequency tuned in the continuum of the optical spectrum. We compute the electronic polarization P(t), and define a computational procedure to extract the echo signal in the dipole approximation. Results are obtained in both the low and high field regime, and compared with a two-levels system (TLS) model, with parameters extracted from the ab initio simulations. ab initio results are in optimal agreement with the TLS in the low-field case, whereas some differences are observed in the high-field regime where the multi-band nature of GaAs becomes relevant. In the high field regime we compute the pulse area, and look for fluences with pulse area close to {\pi}. We highlight that such fluences are well below the damage threshold of GaAs. However a unique value of the area cannot be defined, due to the strong dependence of the transition dipoles in the energy window excited by the laser pulse.
Electronic structure of CeAuAl$_3$ using density functional theory

André Deyerling, Marc A. Wilde, Christian Pfleiderer

SciPost Phys. Proc. 11, 008 (2023) · published 5 June 2023 | · pdf

We studied the magnetic properties and electronic structure of $CeAuAl_3$ using density functional theory. This compound shows a large Sommerfeld coefficient, a Kondo temperature, ${T_K=4\,K}$ and antiferromagnetic order below ${T_N=1.1\,K}$. We calculated the magnetic groundstate of ${CeAuAl_3}$ and the magnetic anisotropy energies. Treating the 4f-electrons as localized with DFT+U we obtain a good match with the magnetic properties observed experimentally. We also report salient features of the electronic structure of ${CeAuAl_3}$, including features of the Fermi surface and associated quantum oscillatory spectra, when the 4f-electrons are treated either as localized or itinerant.
Automatic, high-order, and adaptive algorithms for Brillouin zone integration

Jason Kaye, Sophie Beck, Alex Barnett, Lorenzo Van Muñoz, Olivier Parcollet

SciPost Phys. 15, 062 (2023) · published 15 August 2023 | · pdf

We present efficient methods for Brillouin zone integration with a non-zero but possibly very small broadening factor $\eta$, focusing on cases in which downfolded Hamiltonians can be evaluated efficiently using Wannier interpolation. We describe robust, high-order accurate algorithms automating convergence to a user-specified error tolerance $\varepsilon$, emphasizing an efficient computational scaling with respect to $\eta$. After analyzing the standard equispaced integration method, applicable in the case of large broadening, we describe a simple iterated adaptive integration algorithm effective in the small $\eta$ regime. Its computational cost scales as $\mathcal{O}(\log^3(\eta^{-1}))$ as $\eta \to 0^+$ in three dimensions, as opposed to $\mathcal{O}(\eta^{-3})$ for equispaced integration. We argue that, by contrast, tree-based adaptive integration methods scale only as $\mathcal{O}(\log(\eta^{-1})/\eta^{2})$ for typical Brillouin zone integrals. In addition to its favorable scaling, the iterated adaptive algorithm is straightforward to implement, particularly for integration on the irreducible Brillouin zone, for which it avoids the tetrahedral meshes required for tree-based schemes. We illustrate the algorithms by calculating the spectral function of SrVO$_3$ with broadening on the meV scale.

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