Publications

Order by: publication date number of citations

• Quantum Monte Carlo simulations in the trimer basis: first-order transitions and thermal critical points in frustrated trilayer magnets

  Lukas Weber, Andreas Honecker, Bruce Normand, Philippe Corboz, Frédéric Mila, Stefan Wessel

  SciPost Phys. 12, 054 (2022) · published 8 February 2022 | Toggle abstract · pdf

  The phase diagrams of highly frustrated quantum spin systems can exhibit first-order quantum phase transitions and thermal critical points even in the absence of any long-ranged magnetic order. However, all unbiased numerical techniques for investigating frustrated quantum magnets face significant challenges, and for generic quantum Monte Carlo methods the challenge is the sign problem. Here we report on a general quantum Monte Carlo approach with a loop-update scheme that operates in any basis, and we show that, with an appropriate choice of basis, it allows us to study a frustrated model of coupled spin-1/2 trimers: simulations of the trilayer Heisenberg antiferromagnet in the spin-trimer basis are sign-problem-free when the intertrimer couplings are fully frustrated. This model features a first-order quantum phase transition, from which a line of first-order transitions emerges at finite temperatures and terminates in a thermal critical point. The trimer unit cell hosts an internal degree of freedom that can be controlled to induce an extensive entropy jump at the quantum transition, which alters the shape of the first-order line. We explore the consequences for the thermal properties in the vicinity of the critical point, which include profound changes in the lines of maxima defined by the specific heat. Our findings reveal trimer quantum magnets as fundamental systems capturing in full the complex thermal physics of the strongly frustrated regime.

  14 citations

• Mechanisms of Andreev reflection in quantum Hall graphene

  Antonio L. R. Manesco, Ian Matthias Flór, Chun-Xiao Liu, Anton R. Akhmerov

  SciPost Phys. Core 5, 045 (2022) · published 27 September 2022 | Toggle abstract · pdf

  We simulate a hybrid superconductor-graphene device in the quantum Hall regime to identify the origin of downstream resistance oscillations in a recent experiment [Zhao et. al. Nature Physics 16, (2020)]. In addition to the previously studied Mach-Zehnder interference between the valley-polarized edge states, we consider disorder-induced scattering, and the previously overlooked appearance of the counter-propagating states generated by the interface density mismatch. Comparing our results with the experiment, we conclude that the observed oscillations are induced by the interfacial disorder, and that lattice-matched superconductors are necessary to observe the alternative ballistic effects.

  13 citations

• Statistical mechanics of coupled supercooled liquids in finite dimensions

  Benjamin Guiselin, Ludovic Berthier, Gilles Tarjus

  SciPost Phys. 12, 091 (2022) · published 14 March 2022 | Toggle abstract · pdf

  We study the statistical mechanics of supercooled liquids when the system evolves at a temperature $T$ with a field $\epsilon$ linearly coupled to its overlap with a reference configuration of the same liquid sampled at a temperature $T_0$. We use mean-field theory to fully characterize the influence of the reference temperature $T_0$, and we mainly study the case of a fixed, low-$T_0$ value in computer simulations. We numerically investigate the extended phase diagram in the $(\epsilon,T)$ plane of model glass-forming liquids in spatial dimensions $d=2$ and $d=3$, relying on umbrella sampling and reweighting techniques. For both $2d$ and $3d$ cases, a similar phenomenology with nontrivial thermodynamic fluctuations of the overlap is observed at low temperatures, but a detailed finite-size analysis reveals qualitatively distinct behaviors. We establish the existence of a first-order transition line for nonzero $\epsilon$ ending in a critical point in the universality class of the random-field Ising model (RFIM) in $d=3$. In $d=2$ instead, no phase transition is found in large enough systems at least down to temperatures below the extrapolated calorimetric glass transition temperature $T_g$. Our results confirm that glass-forming liquid samples of limited size display the thermodynamic fluctuations expected for finite systems undergoing a random first-order transition. They also support the relevance of the physics of the RFIM for supercooled liquids, which may then explain the qualitative difference between $2d$ and $3d$ glass-formers.

  13 citations

• Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation

  Jing Li, Ivan Duchemin, Xavier Blase, Valerio Olevano

  SciPost Phys. 8, 020 (2020) · published 5 February 2020 | Toggle abstract · pdf

  Since the '30s the interatomic potential of the beryllium dimer Be$_2$ has been both an experimental and a theoretical challenge. Calculating the ground-state correlation energy of Be$_2$ along its dissociation path is a difficult problem for theory. We present ab initio many-body perturbation theory calculations of the Be$_2$ interatomic potential using the GW approximation and the Bethe-Salpeter equation (BSE). The ground-state correlation energy is calculated by the trace formula with checks against the adiabatic-connection fluctuation-dissipation theorem formula. We show that inclusion of GW corrections already improves the energy even at the level of the random-phase approximation. At the level of the BSE on top of the GW approximation, our calculation is in surprising agreement with the most accurate theories and with experiment. It even reproduces an experimentally observed flattening of the interatomic potential due to a delicate correlations balance from a competition between covalent and van der Waals bonding.

  12 citations

• Assessing the role of interatomic position matrix elements in tight-binding calculations of optical properties

  Julen Ibañez-Azpiroz, Fernando de Juan, Ivo Souza

  SciPost Phys. 12, 070 (2022) · published 22 February 2022 | Toggle abstract · pdf

  We study the role of hopping matrix elements of the position operator $\mathbf{\hat{r}}$ in tight-binding calculations of linear and nonlinear optical properties of solids. Our analysis relies on a Wannier-interpolation scheme based on ab initio calculations, which automatically includes matrix elements of $\mathbf{\hat{r}}$ between different Wannier orbitals. A common approximation, both in empirical tight-binding and in Wannier-interpolation calculations, is to discard those matrix elements, in which case the optical response only depends on the on-site energies, Hamiltonian hoppings, and orbital centers. We find that interatomic $\mathbf{\hat{r}}$-hopping terms make a sizeable contribution to the shift photocurrent in monolayer BC$_2$N, a covalent acentric crystal. If a minimal basis of $p_z$ orbitals on the carbon atoms is used to model the band-edge response, even the dielectric function becomes strongly dependent on those terms.

  12 citations

• Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function

  Hiroshi Shinaoka, Naoya Chikano, Emanuel Gull, Jia Li, Takuya Nomoto, Junya Otsuki, Markus Wallerberger, Tianchun Wang, Kazuyoshi Yoshimi

  SciPost Phys. Lect. Notes 63 (2022) · published 22 September 2022 | Toggle abstract · pdf

  This lecture note reviews recently proposed sparse-modeling approaches for efficient ab initio many-body calculations based on the data compression of Green's functions. The sparse-modeling techniques are based on a compact orthogonal basis, an intermediate representation (IR) basis, for imaginary-time and Matsubara Green's functions. A sparse sampling method based on the IR basis enables solving diagrammatic equations efficiently. We describe the basic properties of the IR basis, the sparse sampling method and its applications to ab initio calculations based on the GW approximation and the Migdal-Eliashberg theory. We also describe a numerical library for the IR basis and the sparse sampling method, sparse-ir, and provide its sample codes. This lecture note follows the Japanese review article with major revisions [H. Shinaoka et al., Solid State Physics 56(6), 301 (2021)].

  12 citations

• Curvature induced magnonic crystal in nanowires

  Anastasiia Korniienko, Volodymyr P. Kravchuk, Oleksandr V. Pylypovskyi, Denis D. Sheka, Jeroen van den Brink, Yuri Gaididei

  SciPost Phys. 7, 035 (2019) · published 20 September 2019 | Toggle abstract · pdf

  A new type of magnonic crystals, curvature induced ones, is realized in ferromagnetic nanowires with periodically deformed shape. A magnon band structure of such crystal is fully determined by its curvature: the developed theory is well confirmed by simulations. An application to nanoscale spintronic devices with the geometrically tunable parameters is proposed, namely, to filter elements.

  12 citations

• Long-term memory magnetic correlations in the Hubbard model: A dynamical mean-field theory analysis

  Clemens Watzenböck, Martina Fellinger, Karsten Held, Alessandro Toschi

  SciPost Phys. 12, 184 (2022) · published 7 June 2022 | Toggle abstract · pdf

  We investigate the onset of a not-decaying asymptotic behavior of temporal magnetic correlations in the Hubbard model in infinite dimensions. This long-term memory feature of dynamical spin correlations can be precisely quantified by computing the difference between the zero-frequency limit of the Kubo susceptibility and the corresponding static isothermal one. Here, we present a procedure for reliably evaluating this difference starting from imaginary time-axis data, and apply it to the testbed case of the Mott-Hubbard metal-insulator transition (MIT). At low temperatures, we find long-term memory effects in the entire Mott regime, abruptly ending at the first order MIT. This directly reflects the underlying local moment physics and the associated degeneracy in the many-electron spectrum. At higher temperatures, a more gradual onset of an infinitely-long time-decay of magnetic correlations occurs in the crossover regime, not too far from the Widom line emerging from the critical point of the MIT. Our work has relevant algorithmic implications for the analytical continuation of dynamical susceptibilities in strongly correlated regimes and offers a new perspective for unveiling fundamental properties of the many-particle spectrum of the problem under scrutiny.

  12 citations

• Finite-temperature critical behavior of long-range quantum Ising models

  Eduardo Gonzalez Lazo, Markus Heyl, Marcello Dalmonte, Adriano Angelone

  SciPost Phys. 11, 076 (2021) · published 13 October 2021 | Toggle abstract · pdf

  We study the phase diagram and critical properties of quantum Ising chains with long-range ferromagnetic interactions decaying in a power-law fashion with exponent $\alpha$, in regimes of direct interest for current trapped ion experiments. Using large-scale path integral Monte Carlo simulations, we investigate both the ground-state and the nonzero-temperature regimes. We identify the phase boundary of the ferromagnetic phase and obtain accurate estimates for the ferromagnetic-paramagnetic transition temperatures. We further determine the critical exponents of the respective transitions. Our results are in agreement with existing predictions for interaction exponents $\alpha > 1$ up to small deviations in some critical exponents. We also address the elusive regime $\alpha < 1$, where we find that the universality class of both the ground-state and nonzero-temperature transition is consistent with the mean-field limit at $\alpha = 0$. Our work not only contributes to the understanding of the equilibrium properties of long-range interacting quantum Ising models, but can also be important for addressing fundamental dynamical aspects, such as issues concerning the open question of thermalization in such models.

  12 citations

• Measurable signatures of bosonic fractional Chern insulator states and their fractional excitations in a quantum-gas microscope

  Botao Wang, Xiao-Yu Dong, André Eckardt

  SciPost Phys. 12, 095 (2022) · published 17 March 2022 | Toggle abstract · pdf

  The recent progress in engineering topological band structures in optical-lattice systems makes it promising to study fractional Chern insulator states in these systems. Here we consider a realistic finite system of a few repulsively interacting bosons on a square lattice with magnetic flux and sharp edges, as it can be realized in quantum-gas microscopes. We investigate under which conditions a fractional Chern insulator state corresponding to the Laughlin-like state at filling $\nu=1/2$ can be stabilized and its fractional excitations probed. Using numerical simulations, we find an incompressible bulk density at the expected filling for systems, whose linear extent is as small as 6-8 sites. This is a promising result, since such small systems are favorable with respect to the required adiabatic state preparation. Moreover, we also see very clear signatures of excitations with fractional charge in response both to static pinning potentials and dynamical flux insertion. Since the compressible edges, which are found to feature chiral currents, can serve as a reservoir, these observations are robust against changes in the total particle number. Our results suggest that signatures of both a fractional Chern insulator state and its fractional excitations can be found under realistic experimental conditions.

  12 citations