Publications

Order by: publication date number of citations

• Codebase release 0.0 for DFT2kp

  João Victor V. Cassiano, Augusto de Lelis Araújo, Paulo E. Faria Junior, Gerson J. Ferreira

  SciPost Phys. Codebases 25-r0.0 (2024) · published 5 February 2024 | Toggle abstract · src

  The $k\cdot p$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of the generalized momentum operator $\pi= p+ p_{SOC}$ (including spin-orbit coupling corrections), their numerical values must be determined from outside sources, such as experiments or ab initio methods. Here, we develop a code to explicitly calculate the Kane (linear in crystal momentum) and Luttinger (quadratic in crystal momentum) parameters of $k\cdot p$ effective Hamiltonians directly from ab initio wavefunctions provided by Quantum ESPRESSO. Additionally, the code analyzes the symmetry transformations of the wavefunctions to optimize the final Hamiltonian. This is an optional step in the code, where it numerically finds the unitary transformation $U$ that rotates the basis towards an optimal symmetry-adapted representation informed by the user. Throughout the paper, we present the methodology in detail and illustrate the capabilities of the code applying it to a selection of relevant materials. Particularly, we show a "hands-on" example of how to run the code for graphene (with and without spin-orbit coupling). The code is open source and available at https://gitlab.com/dft2kp/dft2kp.

  1 citation

• Comparative analysis of tight-binding models for transition metal dichalcogenides

  Bert Jorissen, Lucian Covaci, Bart Partoens

  SciPost Phys. Core 7, 004 (2024) · published 6 February 2024 | Toggle abstract · pdf

  We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing $MoS_2$ as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.

  1 citation

• divERGe implements various Exact Renormalization Group examples

  Jonas B. Profe, Dante M. Kennes, Lennart Klebl

  SciPost Phys. Codebases 26 (2024) · published 8 February 2024 | Toggle abstract · pdf

  We present divERGe, an open source, high-performance C/C++/Python library for functional renormalization group (FRG) calculations on lattice fermions. The versatile model interface is tailored to real materials applications and seamlessly integrates with existing, standard tools from the ab-initio community. The code fully supports multi-site, multi-orbital, and non-SU(2) models in all of the three included FRG variants: TU$^2$FRG, N-patch FRG, and grid FRG. With this, the divERGe library paves the way for widespread application of FRG as a tool in the study of competing orders in quantum materials.

  1 citation

• Codebase release 0.5 for divERGe

  Jonas B. Profe, Dante M. Kennes, Lennart Klebl

  SciPost Phys. Codebases 26-r0.5 (2024) · published 8 February 2024 | Toggle abstract · src

  We present divERGe, an open source, high-performance C/C++/Python library for functional renormalization group (FRG) calculations on lattice fermions. The versatile model interface is tailored to real materials applications and seamlessly integrates with existing, standard tools from the ab-initio community. The code fully supports multi-site, multi-orbital, and non-SU(2) models in all of the three included FRG variants: TU$^2$FRG, N-patch FRG, and grid FRG. With this, the divERGe library paves the way for widespread application of FRG as a tool in the study of competing orders in quantum materials.

  1 citation

• Deconfined quantum criticality in the long-range, anisotropic Heisenberg chain

  Anton Romen, Stefan Birnkammer, Michael Knap

  SciPost Phys. Core 7, 008 (2024) · published 22 February 2024 | Toggle abstract · pdf

  Deconfined quantum criticality describes continuous phase transitions that are not captured by the Landau-Ginzburg paradigm. Here, we investigate deconfined quantum critical points in the long-range, anisotropic Heisenberg chain. With matrix product state simulations, we show that the model undergoes a continuous phase transition from a valence bond solid to an antiferromagnet. We extract the critical exponents of the transition and connect them to an effective field theory obtained from bosonization techniques. We show that beyond stabilizing the valance bond order, the long-range interactions are irrelevant and the transition is well described by a double frequency sine-Gordon model. We propose how to realize and probe deconfined quantum criticality in our model with trapped-ion quantum simulators.

  1 citation

• Measurement induced transitions in non-Markovian free fermion ladders

  Mikheil Tsitsishvili, Dario Poletti, Marcello Dalmonte, Giuliano Chiriacò

  SciPost Phys. Core 7, 011 (2024) · published 12 March 2024 | Toggle abstract · pdf

  Recently there has been an intense effort to understand measurement induced transitions, but we still lack a good understanding of non-Markovian effects on these phenomena. To that end, we consider two coupled chains of free fermions, one acting as the system of interest, and one as a bath. The bath chain is subject to Markovian measurements, resulting in an effective non-Markovian dissipative dynamics acting on the system chain which is still amenable to numerical studies in terms of quantum trajectories. Within this setting, we study the entanglement within the system chain, and use it to characterize the phase diagram depending on the ladder hopping parameters and on the measurement probability. For the case of pure state evolution, the system is in an area law phase when the internal hopping of the bath chain is small, while a non-area law phase appears when the dynamics of the bath is fast. The non-area law exhibits a logarithmic scaling of the entropy compatible with a conformal phase, but also displays linear corrections for the finite system sizes we can study. For the case of mixed state evolution, we instead observe regions with both area, and non-area scaling of the entanglement negativity. We quantify the non-Markovianity of the system chain dynamics and find that for the regimes of parameters we study, a stronger non-Markovianity is associated to a larger entanglement within the system.

  1 citation

• Pauli crystal melting in shaken optical traps

  Jiabing Xiang, Paolo Molignini, Miriam Büttner, Axel U. J. Lode

  SciPost Phys. 14, 003 (2023) · published 13 January 2023 | Toggle abstract · pdf

  Pauli crystals are ordered geometric structures that emerge in trapped noninteracting fermionic systems due to their underlying Pauli repulsion. The deformation of Pauli crystals - often called melting - has been recently observed in experiments, but the mechanism that leads to it remains unclear. We address this question by studying the melting dynamics of $N=6$ fermions as a function of periodic driving and experimental imperfections in the trap (anisotropy and anharmonicity) by employing a combination of numerical simulations and Floquet theory. Surprisingly, we reveal that the melting of Pauli crystals is not simply a direct consequence of an increase in system energy, but is instead related to the trap geometry and the population of the Floquet modes. We show that the melting is absent in traps without imperfections and triggered only by a sufficiently large shaking amplitude in traps with imperfections.

  1 citation

• Topological defects in a double-mirror quadrupole insulator displace diverging charge

  Isidora Araya Day, Anton R. Akhmerov, Dániel Varjas

  SciPost Phys. Core 5, 053 (2022) · published 15 December 2022 | Toggle abstract · pdf

  We show that topological defects in quadrupole insulators do not host quantized fractional charges, contrary to what their Wannier representation indicates. In particular, we test the charge quantization hypothesis based on the Wannier representation of a disclination and a parametric defect. Since disclinations necessarily strain the lattice and parametric defects require closed curves in parameter space, both defects break four-fold rotation symmetry, even away from their origin. The Wannier representation of the defects is thus determined by local reflection symmetries. Contrary to the hypothesis, we find that the local charge density decays as $\sim 1/r^2$ with distance, leading to a diverging defect charge. Because topological defects are incompatible with four-fold rotation symmetry, we conclude that defect charge quantization is protected by sublattice symmetry, and not higher order topology.

  1 citation

• Floquet engineering of non-equilibrium superradiance

  Lukas Broers, Ludwig Mathey

  SciPost Phys. 14, 018 (2023) · published 13 February 2023 | Toggle abstract · pdf

  We demonstrate the emergence of a non-equilibrium superradiant phase in the dissipative Rabi-Dicke model. This phase is characterized by a photonic steady state that oscillates with a frequency close to the cavity frequency, in contrast to the constant photonic steady state of the equilibrium superradiant phase in the Dicke model. We relate this superradiant phase to the population inversion of Floquet states by introducing a Schwinger representation of the driven two-level systems in the cavity. This inversion is depleted near Floquet energies that are resonant with the cavity frequency to sustain a coherent light-field. In particular, our model applies to solids within a two-band approximation, in which the electrons act as Schwinger fermions. We propose to use this Floquet-assisted superradiant phase to obtain controllable optical gain for a laser-like operation.

  1 citation

• Automatic transformation of irreducible representations for efficient contraction of tensors with cyclic group symmetry

  Yang Gao, Phillip Helms, Garnet Kin-Lic Chan, Edgar Solomonik

  SciPost Phys. Codebases 10 (2023) · published 24 February 2023 | Toggle abstract · pdf

  Tensor contractions are ubiquitous in computational chemistry and physics, where tensors generally represent states or operators and contractions express the algebra of these quantities. In this context, the states and operators often preserve physical conservation laws, which are manifested as group symmetries in the tensors. These group symmetries imply that each tensor has block sparsity and can be stored in a reduced form. For nontrivial contractions, the memory footprint and cost are lowered, respectively, by a linear and a quadratic factor in the number of symmetry sectors. State-of-the-art tensor contraction software libraries exploit this opportunity by iterating over blocks or using general block-sparse tensor representations. Both approaches entail overhead in performance and code complexity. With intuition aided by tensor diagrams, we present a technique, irreducible representation alignment, which enables efficient handling of Abelian group symmetries via only dense tensors, by using contraction-specific reduced forms. This technique yields a general algorithm for arbitrary group symmetric contractions, which we implement in Python and apply to a variety of representative contractions from quantum chemistry and tensor network methods. As a consequence of relying on only dense tensor contractions, we can easily make use of efficient batched matrix multiplication via Intel's MKL and distributed tensor contraction via the Cyclops library, achieving good efficiency and parallel scalability on up to 4096 Knights Landing cores of a supercomputer.

  1 citation