Publications

Order by: publication date number of citations

• A comprehensive study of the velocity, momentum and position matrix elements for Bloch states: Application to a local orbital basis

  Juan José Esteve-Paredes, Juan José Palacios

  SciPost Phys. Core 6, 002 (2023) · published 20 January 2023 | Toggle abstract · pdf

  We present a comprehensive study of the velocity operator, $\hat{\boldsymbol{v}}=\frac{i}{\hbar} [\hat{H},\hat{\boldsymbol{r}}]\,$, when used in crystalline solids calculations. The velocity operator is key to the evaluation of a number of physical properties and its computation, both from a practical and fundamental perspective, has been a long-standing debate for decades. Our work summarizes the different approaches found in the literature, but never connected before in a comprehensive manner. In particular we show how one can compute the velocity matrix elements following two different routes. One where the commutator is explicitly used and another one where the commutator is avoided by relying on the Berry connection. We work out an expression in the latter scheme to compute velocity matrix elements, generalizing previous results. In addition, we show how this procedure avoids ambiguous mathematical steps and how to properly deal with the two popular gauge choices that coexist in the literature. As an illustration of all this, we present several examples using tight-binding models and local density functional theory calculations, in particular using Gaussian-type localized orbitals as basis sets. We show how the the velocity operator cannot be approximated, in general, by the $k$-gradient of the Bloch Hamiltonian matrix when a non-orthonormal basis set is used. Finally, we also compare with its real-space evaluation through the identification with the canonical momentum operator when possible. This comparison offers us, in addition, a glimpse of the importance of non-local corrections, which may invalidate the naive momentum-velocity correspondence.

  6 citations

• Ground-state and thermodynamic properties of the spin-$\frac{1}{2}$ Heisenberg model on the anisotropic triangular lattice

  Matías G. Gonzalez, Bernard Bernu, Laurent Pierre, Laura Messio

  SciPost Phys. 12, 112 (2022) · published 30 March 2022 | Toggle abstract · pdf

  The spin-$\frac12$ triangular lattice antiferromagnetic Heisenberg model has been for a long time the prototypical model of magnetic frustration. However, only very recently this model has been proposed to be realized in the Ba$_8$CoNb$_6$O$_{24}$ compound. The ground-state and thermodynamic properties are evaluated from a high-temperature series expansions interpolation method, called "entropy method", and compared to experiments. We find a ground-state energy $e_0 = -0.5445(2)$ in perfect agreement with exact diagonalization results. We also calculate the specific heat and entropy at all temperatures, finding a good agreement with the latest experiments, and evaluate which further interactions could improve the comparison. We explore the spatially anisotropic triangular lattice and provide evidence that supports the existence of a gapped spin liquid between the square and triangular lattices.

  6 citations

• Learning a restricted Boltzmann machine using biased Monte Carlo sampling

  Nicolas Béreux, Aurélien Decelle, Cyril Furtlehner, Beatriz Seoane

  SciPost Phys. 14, 032 (2023) · published 14 March 2023 | Toggle abstract · pdf

  Restricted Boltzmann Machines are simple and powerful generative models that can encode any complex dataset. Despite all their advantages, in practice the trainings are often unstable and it is difficult to assess their quality because the dynamics are affected by extremely slow time dependencies. This situation becomes critical when dealing with low-dimensional clustered datasets, where the time required to sample ergodically the trained models becomes computationally prohibitive. In this work, we show that this divergence of Monte Carlo mixing times is related to a phenomenon of phase coexistence, similar to that which occurs in physics near a first-order phase transition. We show that sampling the equilibrium distribution using the Markov chain Monte Carlo method can be dramatically accelerated when using biased sampling techniques, in particular the Tethered Monte Carlo (TMC) method. This sampling technique efficiently solves the problem of evaluating the quality of a given trained model and generating new samples in a reasonable amount of time. Moreover, we show that this sampling technique can also be used to improve the computation of the log-likelihood gradient during training, leading to dramatic improvements in training RBMs with artificial clustered datasets. On real low-dimensional datasets, this new training method fits RBM models with significantly faster relaxation dynamics than those obtained with standard PCD recipes. We also show that TMC sampling can be used to recover the free-energy profile of the RBM. This proves to be extremely useful to compute the probability distribution of a given model and to improve the generation of new decorrelated samples in slow PCD-trained models. The main limitations of this method are, first, the restriction to effective low-dimensional datasets and, second, the fact that the Tethered MC method breaks the possibility of performing parallel alternative Monte Carlo updates, which limits the size of the systems we can consider in practice.

  6 citations

• Weak ergodicity breaking in non-Hermitian many-body systems

  Qianqian Chen, Shuai A. Chen, Zheng Zhu

  SciPost Phys. 15, 052 (2023) · published 7 August 2023 | Toggle abstract · pdf

  The recent discovery of persistent revivals in the Rydberg-atom quantum simulator has revealed a weakly ergodicity-breaking mechanism dubbed quantum many-body scars, which are a set of nonthermal states embedded in otherwise thermal spectra. Until now, such a mechanism has been mainly studied in Hermitian systems. Here, we establish the non-Hermitian quantum many-body scars and systematically characterize their nature from dynamic revivals, entanglement entropy, physical observables, and energy level statistics. Notably, we find the non-Hermitian quantum many-body scars exhibit significantly enhanced coherent revival dynamics when approaching the exceptional point. The signatures of non-Hermitian scars switch from the real-energy axis to the imaginary-energy axis after a real-to-complex spectrum transition driven by increasing non-Hermiticity, where an exceptional point and a quantum tricritical point emerge simultaneously. We further examine the stability of non-Hermitian quantum many-body scars against external fields, reveal the non-Hermitian quantum criticality and eventually set up the whole phase diagram. The possible connection to the open quantum many-body systems is also explored. Our findings offer insights for realizing long-lived coherent states in non-Hermitian many-body systems.

  6 citations

• Simulating thermal density operators with cluster expansions and tensor networks

  Bram Vanhecke, David Devoogdt, Frank Verstraete, Laurens Vanderstraeten

  SciPost Phys. 14, 085 (2023) · published 26 April 2023 | Toggle abstract · pdf

  We provide an efficient approximation for the exponential of a local operator in quantum spin systems using tensor-network representations of a cluster expansion. We benchmark this cluster tensor network operator (cluster TNO) for one-dimensional systems, and show that the approximation works well for large real- or imaginary-time steps. We use this formalism for representing the thermal density operator of a two-dimensional quantum spin system at a certain temperature as a single cluster TNO, which we can then contract by standard contraction methods for two-dimensional tensor networks. We apply this approach to the thermal phase transition of the transverse-field Ising model on the square lattice, and we find through a scaling analysis that the cluster-TNO approximation gives rise to a continuous phase transition in the correct universality class; by increasing the order of the cluster expansion we find good values of the critical point up to surprisingly low temperatures.

  6 citations

• Beyond the single-site approximation modeling of electron-phonon coupling effects on resonant inelastic X-ray scattering spectra

  Krzysztof Bieniasz, Steven Johnston, Mona Berciu

  SciPost Phys. 11, 062 (2021) · published 20 September 2021 | Toggle abstract · pdf

  Resonant inelastic X-ray scattering (RIXS) is used increasingly for characterizing low-energy collective excitations in materials. RIXS is a powerful probe, which often requires sophisticated theoretical descriptions to interpret the data. In particular, the need for accurate theories describing the influence of electron-phonon ($e$-p) coupling on RIXS spectra is becoming timely, as instrument resolution improves and this energy regime is rapidly becoming accessible. To date, only rather exploratory theoretical work has been carried out for such problems. We begin to bridge this gap by proposing a versatile variational approximation for calculating RIXS spectra in weakly doped materials, for a variety of models with diverse $e$-p couplings. Here, we illustrate some of its potential by studying the role of electron mobility, which is completely neglected in the widely used local approximation based on Lang-Firsov theory. Assuming that the electron-phonon coupling is of the simplest, Holstein type, we discuss the regimes where the local approximation fails, and demonstrate that its improper use may grossly \textit{underestimate} the $e$-p coupling strength.

  5 citations

• Plasmons in holographic graphene

  Ulf Gran, Marcus Tornsö, Tobias Zingg

  SciPost Phys. 8, 093 (2020) · published 25 June 2020 | Toggle abstract · pdf

  We demonstrate how self-sourced collective modes - of which the plasmon is a prominent example due to its relevance in modern technological applications - are identified in strongly correlated systems described by holographic Maxwell theories. The characteristic $\omega \propto \sqrt{k}$ plasmon dispersion for 2D materials, such as graphene, naturally emerges from this formalism. We also demonstrate this by constructing the first holographic model containing this feature. This provides new insight into modeling such systems from a holographic point of view, bottom-up and top-down alike. Beyond that, this method provides a general framework to compute the dynamical charge response of strange metals, which has recently become experimentally accessible due to the novel technique of momentum-resolved electron energy-loss spectroscopy (M-EELS). This framework therefore opens up the exciting possibility of testing holographic models for strange metals against actual experimental data.

  5 citations

• Topological and quantum critical properties of the interacting Majorana chain model

  Natalia Chepiga, Nicolas Laflorencie

  SciPost Phys. 14, 152 (2023) · published 13 June 2023 | Toggle abstract · pdf

  We study Majorana chain with the shortest possible interaction term and in the presence of hopping alternation. When formulated in terms of spins the model corresponds to the transverse field Ising model with nearest-neighbor transverse and next-nearest-neighbor longitudinal repulsion. The phase diagram obtained with extensive DMRG simulations is very rich and contains six phases. Four gapped phases include paramagnetic, period-2 with broken translation symmetry, $\mathbb{Z}_2$ with broken parity symmetry and the period-2-$\mathbb{Z}_2$ phase with both symmetries broken. In addition there are two floating phases: gapless and critical Luttinger liquid with incommensurate correlations, and with an additional spontaneously broken $\mathbb{Z}_2$ symmetry in one of them. By analyzing an extended phase diagram we demonstrate that, in contrast with a common belief, the Luttinger liquid phase along the self-dual critical line terminates at a weaker interaction strength than the end point of the Ising critical line that we find to be in the tri-critical Ising universality class. We also show that none of these two points is a Lifshitz point terminating the incommensurability. In addition, we analyzed topological properties through Majorana zero modes emergent in the two topological phases, with and without incommensurability. In the weak interaction regime, a self-consistent mean-field treatment provides a remarkable accuracy for the description of the spectral pairing and the parity switches induced by the interaction.

  5 citations

• The SpinParser software for pseudofermion functional renormalization group calculations on quantum magnets

  Finn Lasse Buessen

  SciPost Phys. Codebases 5 (2022) · published 24 August 2022 | Toggle abstract · pdf

  We present the SpinParser open-source software [ https://github.com/fbuessen/SpinParser ]. The software is designed to perform pseudofermion functional renormalization group (pf-FRG) calculations for frustrated quantum magnets in two and three spatial dimensions. It aims to make such calculations readily accessible without the need to write specialized program code; instead, custom lattice graphs and microscopic spin models can be defined as plain-text input files. Underlying symmetries of the model are automatically analyzed and exploited by the numerical core written in C++ in order to optimize the performance across large-scale shared memory and/or distributed memory computing platforms.

  5 citations

• Codebase release 2.0 for ALF (Algorithms for Lattice Fermions)

  F. F. Assaad, M. Bercx, F. Goth, A. Götz, J. S. Hofmann, E. Huffman, Z. Liu, F. Parisen Toldin, J. S. E. Portela, J. Schwab

  SciPost Phys. Codebases 1-r2.0 (2022) · published 22 August 2022 | Toggle abstract · src

  The Algorithms for Lattice Fermions package provides a general code for the finite-temperature and projective auxiliary-field quantum Monte Carlo algorithm. The code is engineered to be able to simulate any model that can be written in terms of sums of single-body operators, of squares of single-body operators and single-body operators coupled to a bosonic field with given dynamics. The package includes five pre-defined model classes: SU(N) Kondo, SU(N) Hubbard, SU(N) t-V and SU(N) models with long range Coulomb repulsion on honeycomb, square and N-leg lattices, as well as $Z_2$ unconstrained lattice gauge theories coupled to fermionic and $Z_2$ matter. An implementation of the stochastic Maximum Entropy method is also provided. One can download the code from our Git instance at https://git.physik.uni-wuerzburg.de/ALF/ALF/-/tree/ALF-2.0 and sign in to file issues.

  5 citations