Publications

Order by: publication date number of citations

• Structural classification of boron nitride twisted bilayers and ab initio investigation of their stacking-dependent electronic structure

  Sylvain Latil, Hakim Amara, Lorenzo Sponza

  SciPost Phys. 14, 053 (2023) · published 29 March 2023 | Toggle abstract · pdf

  Since the discovery of superconductive twisted bilayer graphene which initiated the field of twistronics, moiré systems have not ceased to exhibit fascinating properties. We demonstrate that in boron nitride twisted bilayers, for a given moiré periodicity, there are five different stackings which preserve the monolayer hexagonal symmetry (i.e. the invariance upon rotations of 120°) and not only two as always discussed in literature. We introduce some definitions and a nomenclature that identify unambiguously the twist angle and the stacking sequence of any hexagonal bilayer with order-3 rotation symmetry. Moreover, we employ density functional theory to study the evolution of the band structure as a function of the twist angle for each of the five stacking sequences of boron nitride bilayers. We show that the gap is indirect at any angle and in any stacking, and identify features that are conserved within the same stacking sequence irrespective of the angle of twist.

  1 citation

• A path integral ground state Monte Carlo algorithm for entanglement of lattice bosons

  Emanuel Casiano-Diaz, C. M. Herdman, Adrian Del Maestro

  SciPost Phys. 14, 054 (2023) · published 29 March 2023 | Toggle abstract · pdf

  A ground state path integral quantum Monte Carlo algorithm is introduced that allows for the study of entanglement in lattice bosons at zero temperature. The Rényi entanglement entropy between spatial subregions is explored across the phase diagram of the one dimensional Bose-Hubbard model for systems consisting of up to $L=256$ sites at unit-filling without any restrictions on site occupancy, far beyond the reach of exact diagonalization. The favorable scaling of the algorithm is demonstrated through a further measurement of the Rényi entanglement entropy at the two dimensional superfluid-insulator critical point for large system sizes, confirming the existence of the expected entanglement boundary law in the ground state. The Rényi estimator is extended to measure the symmetry resolved entanglement that is operationally accessible as a resource for experimentally relevant lattice gases with fixed total particle number.

  1 citation

• Codebase release 0.2 for Pychastic

  Radost Waszkiewicz, Maciej Bartczak, Kamil Kolasa, Maciej Lisicki

  SciPost Phys. Codebases 11-r0.2 (2023) · published 3 April 2023 | Toggle abstract · src

  In the last decade, Python-powered physics simulations ecosystem has been growing steadily, allowing greater interoperability, and becoming an important tool in numerical exploration of physical phenomena, particularly in soft matter systems. Driven by the need for fast and precise numerical integration in colloidal dynamics, here we formulate the problem of Brownian Dynamics (BD) in a mathematically consistent formalism of the Itō calculus, and develop a Python package to assist numerical computations. We show that, thanks to the automatic differentiation packages, the classical truncated Taylor-Itō integrators can be implemented without the burden of computing the derivatives of the coefficient functions beforehand. Furthermore, we show how to circumvent the difficulties of BD simulations such as calculations of the divergence of the mobility tensor in the diffusion equation and discontinuous trajectories encountered when working with dynamics on $S^2$ and $SO(3)$. The resulting Python package, Pychastic, is capable of performing BD simulations including hydrodynamic interactions at speeds comparable to dedicated implementations in lower-level programming languages, but with a much simpler end-user interface.

  1 citation

• Codebase release 1.0 for Worm Algorithm for Bose-Hubbard and XXZ Models

  Nicolas Sadoune, Lode Pollet

  SciPost Phys. Codebases 9-r1.0 (2022) · published 29 November 2022 | Toggle abstract · src

  We present a novel and open-source implementation of the worm algorithm, which is an algorithm to simulate Bose-Hubbard and sign-positive spin models using a path-integral representation of the partition function. The code can deal with arbitrary lattice structures and assumes spin-exchange terms, or bosonic hopping amplitudes, between nearest-neighbor sites, and local or nearest-neighbor interactions of the density-density type. We explicitly demonstrate the near-linear scaling of the algorithm with respect to the system volume and the inverse temperature and analyze the autocorrelation times in the vicinity of a $U(1)$ second order phase transition. The code is written in such a way that extensions to other lattice models as well as closely-related sign-positive models can be done straightforwardly on top of the provided framework.

  1 citation

• Properties of fermionic systems with the path-integral ground state method

  Sebastian Ujevic, Vinicius Zampronio, Bruno R. de Abreu, Silvio A. Vitiello

  SciPost Phys. Core 6, 031 (2023) · published 20 April 2023 | Toggle abstract · pdf

  We investigate strongly correlated many-body systems composed of bosons and fermions with a fully quantum treatment using the path-integral ground state method, PIGS. To account for the Fermi-Dirac statistics, we implement the fixed-node approximation into PIGS, which we then call FN-PIGS. In great detail, we discuss the pair density matrices we use to construct the full density operator in coordinate representation, a vital ingredient of the method. We consider the harmonic oscillator as a proof-of-concept and, as a platform representing quantum many-body systems, we explore helium atoms. Pure $^4$He systems demonstrate most of the features of the method. Complementarily, for pure $^3$He, the fixed-node approximation resolves the ubiquitous sign problem stemming from anti-symmetric wave functions. Finally, we investigate $^3$He-$^4$He mixtures, demonstrating the method's robustness. One of the main features of FN-PIGS is its ability to estimate any property at temperature $T = 0$ without any additional bias apart from the FN approximation; biases from long simulations are also excluded. In particular, we calculate the correlation function of pairs of equal and opposite spins and precise values of the $^3$He kinetic energy in the mixture.

  1 citation

• Temperature dependence of quasiparticle interference in $d$-wave superconductors

  Harun Al Rashid, Garima Goyal, Alireza Akbari, Dheeraj Kumar Singh

  SciPost Phys. Core 6, 033 (2023) · published 24 April 2023 | Toggle abstract · pdf

  We investigate the temperature dependence of quasiparticle interference in the high $T_c$-cuprates using an exact-diagonalization + Monte-Carlo based scheme to simulate the $d$-wave superconducting order parameter. The quasiparticle interference patterns have features largely resulting from the scattering vectors of the octet model at lower temperature. Our findings suggest that the features of quasiparticle interference in the pseudogap region of the phase diagram are also dominated by the set of scattering vectors belonging to the octet model because of the persisting antinodal gap beyond the superconducting transition $T_c$. However, beyond a temperature when the antinodal gap becomes very small, a set of scattering vectors different from those belonging to the octet model are responsible for the quasiparticle interference patterns. With a rise in temperature, the patterns are increasingly broadened.

  1 citation

• Quantum annealing for neural network optimization problems: A new approach via tensor network simulations

  Guglielmo Lami, Pietro Torta, Giuseppe E. Santoro, Mario Collura

  SciPost Phys. 14, 117 (2023) · published 17 May 2023 | Toggle abstract · pdf

  Here, we focus on the problem of minimizing complex classical cost functions associated with prototypical discrete neural networks, specifically the paradigmatic Hopfield model and binary perceptron. We show that the adiabatic time evolution of QA can be efficiently represented as a suitable Tensor Network. This representation allows for simple classical simulations, well-beyond small sizes amenable to exact diagonalization techniques. We show that the optimized state, expressed as a Matrix Product State (MPS), can be recast into a Quantum Circuit, whose depth scales only linearly with the system size and quadratically with the MPS bond dimension. This may represent a valuable starting point allowing for further circuit optimization on near-term quantum devices.

  1 citation

• Improved Hilbert space exploration algorithms for finite temperature calculations

  Albertus J. J. M. de Klerk, Jean-Sébastien Caux

  SciPost Phys. Core 6, 039 (2023) · published 23 May 2023 | Toggle abstract · pdf

  Computing correlation functions in strongly-interacting quantum systems is one of the most important challenges of modern condensed matter theory, due to their importance in the description of many physical observables. Simultaneously, this challenge is one of the most difficult to address, due to the inapplicability of traditional perturbative methods or the few-body limitations of numerical approaches. For special cases, where the model is integrable, methods based on the Bethe Ansatz have succeeded in computing the spectrum and given us analytical expressions for the matrix elements of physically important operators. However, leveraging these results to compute correlation functions generally requires the numerical evaluation of summations over eigenstates. To perform these summations efficiently, Hilbert space exploration algorithms have been developed which has resulted most notably in the ABACUS library. While this performs quite well for correlations on ground states or low-entropy states, the case of high entropy states (most importantly at finite temperatures or after a quantum quench) is more difficult, and leaves room for improvement. In this work, we develop a new Hilbert space exploration algorithm for the Lieb-Liniger model, specially tailored to optimize the computational order on finite-entropy states for correlations of density-related operators.

  1 citation

• Systematic analysis of crystalline phases in bosonic lattice models with algebraically decaying density-density interactions

  Jan A. Koziol, Antonia Duft, Giovanna Morigi, Kai P. Schmidt

  SciPost Phys. 14, 136 (2023) · published 30 May 2023 | Toggle abstract · pdf

  We propose a general approach to analyse diagonal ordering patterns in bosonic lattice models with algebraically decaying density-density interactions on arbitrary lattices. The key idea is a systematic search for the energetically best order on all unit cells of the lattice up to a given extent. Using resummed couplings we evaluate the energy of the ordering patterns in the thermodynamic limit using finite unit cells. We apply the proposed approach to the atomic limit of the extended Bose-Hubbard model on the triangular lattice at fillings $f=1/2$ and $f=1$. We investigate the ground-state properties of the antiferromagnetic long-range Ising model on the triangular lattice and determine a six-fold degenerate plain-stripe phase to be the ground state for finite decay exponents. We also probe the classical limit of the Fendley-Sengupta-Sachdev model describing Rydberg atom arrays. We focus on arrangements where the atoms are placed on the sites or links of the Kagome lattice. Our method provides a general framework to treat cristalline structures resulting from long-range interactions.

  1 citation

• Charge order and antiferromagnetism in twisted bilayer graphene from the variational cluster approximation

  B. Pahlevanzadeh, P. Sahebsara, D. Sénéchal

  SciPost Phys. 13, 040 (2022) · published 30 August 2022 | Toggle abstract · pdf

  We study the possibility of charge order at quarter filling and antiferromagnetism at half-filling in a tight-binding model of magic angle twisted bilayer graphene. We build on the model proposed by Kang and Vafek, relevant to a twist angle of $1.30^\circ$, and add on-site and extended density-density interactions. Applying the variational cluster approximation with an exact-diagonalization impurity solver, we find that the system is indeed a correlated (Mott) insulator at fillings $\frac14$, $\frac12$ and $\frac34$. At quarter filling, we check that the most probable charge orders do not arise, for all values of the interaction tested. At half-filling, antiferromagnetism only arises if the local repulsion $U$ is sufficiently large compared to the extended interactions, beyond what is expected from the simplest model of extended interactions.

  1 citation