Publications

Order by: publication date number of citations

• Electric polarization and magnetization in metals

  Perry T. Mahon, John E. Sipe

  SciPost Phys. 14, 058 (2023) · published 3 April 2023 | Toggle abstract · pdf

  A feature of the "modern theory" is that electric polarization is not well-defined in a metallic ground state. A different approach invokes the general existence of a complete set of exponentially localized Wannier functions, with respect to which general definitions of microscopic electronic polarization and magnetization fields, and free charge and current densities are always admitted. These definitions assume no particular initial electronic state of the crystal, and the set of microscopic fields satisfy the usual relations of classical electrodynamics. Notably, when applied to a trivial insulator initially occupying its $T=0$ ground state, the expressions for the unperturbed polarization and orbital magnetization, and for the orbital magnetoelectric polarizability tensor obtained from these different approaches can agree. However, the "modern theory of magnetization" has been extended via thermodynamic arguments to include metals and Chern insulators. We here compare with that generalization and find disagreement; the manner in which the expressions differ elucidates the distinct philosophies of these approaches. Our approach leads to the usual electrical conductivity tensor in the long-wavelength limit; in the absence of any scattering mechanisms, the dc divergence of that tensor is due to the free current density and the finite-frequency generalization of the anomalous Hall contribution arises from a combination of bound and free current densities. As well, in the limit that the electronic ground state is that of a trivial insulator, our expressions reduce to those expected for the unperturbed polarization and magnetization, and the electric susceptibility.

  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

• Pychastic: Precise Brownian dynamics using Taylor-Itō integrators in Python

  Radost Waszkiewicz, Maciej Bartczak, Kamil Kolasa, Maciej Lisicki

  SciPost Phys. Codebases 11 (2023) · published 3 April 2023 | Toggle abstract · pdf

  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.

  3 citations

• Coherent forward scattering as a robust probe of multifractality in critical disordered media

  Maxime Martinez, Gabriel Lemarié, Bertrand Georgeot, Christian Miniatura, Olivier Giraud

  SciPost Phys. 14, 057 (2023) · published 31 March 2023 | Toggle abstract · pdf

  We study coherent forward scattering (CFS) in critical disordered systems, whose eigenstates are multifractals. We give general and simple arguments that make it possible to fully characterize the dynamics of the shape and height of the CFS peak. We show that the dynamics is governed by multifractal dimensions $D_1$ and $D_2$, which suggests that CFS could be used as an experimental probe for quantum multifractality. Our predictions are universal and numerically verified in three paradigmatic models of quantum multifractality: Power-law Random Banded Matrices (PRBM), the Ruijsenaars-Schneider ensembles (RS), and the three-dimensional kicked-rotor (3DKR). In the strong multifractal regime, we show analytically that these universal predictions exactly coincide with results from standard perturbation theory applied to the PRBM and RS models.

  4 citations

• Uhlmann phase of coherent states and the Uhlmann-Berry correspondence

  Xin Wang, Xu-Yang Hou, Zheng Zhou, Hao Guo, and Chih-Chun Chien

  SciPost Phys. Core 6, 024 (2023) · published 31 March 2023 | Toggle abstract · pdf

  We first compare the geometric frameworks behind the Uhlmann and Berry phases in a fiber-bundle language and then evaluate the Uhlmann phases of bosonic and fermionic coherent states. The Uhlmann phases of both coherent states are shown to carry geometric information and decrease smoothly with temperature. Importantly, the Uhlmann phases approach the corresponding Berry phases as temperature decreases. Together with previous examples in the literature, we propose a correspondence between the Uhlmann and Berry phases in the zero-temperature limit as a general property except some special cases and present a conditional proof of the correspondence.

  5 citations

• Vortex states in a PbTiO$_3$ ferroelectric cylinder

  Svitlana Kondovych, Maksim Pavlenko, Yurii Tikhonov, Anna Razumnaya, Igor Lukyanchuk

  SciPost Phys. 14, 056 (2023) · published 30 March 2023 | Toggle abstract · pdf

  The past decade's discovery of topological excitations in nanoscale ferroelectrics has turned the prevailing view that the polar ground state in these materials is uniform. However, the systematic understanding of the topological polar structures in ferroelectrics is still on track. Here we study stable vortex-like textures of polarization in the nanocylinders of ferroelectric PbTiO$_3$, arising due to the competition of the elastic and electrostatic interactions. Using the phase-field numerical modeling and analytical calculations, we show that the orientation of the vortex core with respect to the cylinder axis is tuned by the geometrical parameters and temperature of the system.

  3 citations

• Toward density functional theory on quantum computers?

  Bruno Senjean, Saad Yalouz, Matthieu Saubanère

  SciPost Phys. 14, 055 (2023) · published 30 March 2023 | Toggle abstract · pdf

  Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schrödinger equation with the wavefunction formalism. It is yet limited to small systems, as their size is dictated by the number of qubits available. Computations on large systems rely mainly on mean-field-type approaches such as density functional theory, for which no quantum advantage has been envisioned so far. In this work, we question this a priori by proposing a counter-intuitive mapping from the non-interacting to an auxiliary interacting Hamiltonian that may provide the desired advantage.

  6 citations

• Generalized Lindblad master equation for measurement-induced phase transition

  Yi-Neng Zhou

  SciPost Phys. Core 6, 023 (2023) · published 30 March 2023 | Toggle abstract · pdf

  The measurement-induced phase transition (MIPT) occurs when the system is evolving under unitary evolution together with local measurements followed by post-selection. We propose a generalized version of the Lindblad master equation as a continuous equation, to describe the dynamics of the second Rényi entropy in the MIPT. This generalized Lindblad equation explicitly takes into account the post-selection in the MIPT, which is realized as the Einstein-Podolsky-Rosen (EPR) state projection in the equation. Also, this generalized Lindblad equation preserves the Hermitian, unit trace, and positive definiteness of the density matrix. We further use the hard-core Bose-Hubbard model as a concrete example to numerically confirm that our generalized Lindblad equation is applicable to describing the MIPT.

  4 citations

• 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

• 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.

  4 citations