Publications

Order by: publication date number of citations

• Neural network quantum states analysis of the Shastry-Sutherland model

  Matěj Mezera, Jana Menšíková, Pavel Baláž, Martin Žonda

  SciPost Phys. Core 6, 088 (2023) · published 22 December 2023 | Toggle abstract · pdf

  We utilize neural network quantum states (NQS) to investigate the ground state properties of the Heisenberg model on a Shastry-Sutherland lattice using the variational Monte Carlo method. We show that already relatively simple NQSs can be used to approximate the ground state of this model in its different phases and regimes. We first compare several types of NQSs with each other on small lattices and benchmark their variational energies against the exact diagonalization results. We argue that when precision, generality, and computational costs are taken into account, a good choice for addressing larger systems is a shallow restricted Boltzmann machine NQS. We then show that such NQS can describe the main phases of the model in zero magnetic field. Moreover, NQS based on a restricted Boltzmann machine correctly describes the intriguing plateaus forming in magnetization of the model as a function of increasing magnetic field.

  1 citation

• DFT2kp: Effective kp models from ab-initio data

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

  SciPost Phys. Codebases 25 (2024) · published 5 February 2024 | Toggle abstract · pdf

  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

• 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

• Design of a Majorana trijunction

  Juan Daniel Torres Luna, Sathish R. Kuppuswamy, Anton R. Akhmerov

  SciPost Phys. 16, 044 (2024) · published 9 February 2024 | Toggle abstract · pdf

  Braiding of Majorana states demonstrates their non-Abelian exchange statistics. One implementation of braiding requires control of the pairwise couplings between all Majorana states in a trijunction device. To have adiabaticity, a trijunction device requires the desired pair coupling to be sufficiently large and the undesired couplings to vanish. In this work, we design and simulate a trijunction device in a two-dimensional electron gas with a focus on the normal region that connects three Majorana states. We use an optimisation approach to find the operational regime of the device in a multi-dimensional voltage space. Using the optimization results, we simulate a braiding experiment by adiabatically coupling different pairs of Majorana states without closing the topological gap. We then evaluate the feasibility of braiding in a trijunction device for different shapes and disorder strengths.

  1 citation

• Mott transition and pseudogap of the square-lattice Hubbard model: Results from center-focused cellular dynamical mean-field theory

  Michael Meixner, Henri Menke, Marcel Klett, Sarah Heinzelmann, Sabine Andergassen, Philipp Hansmann, Thomas Schäfer

  SciPost Phys. 16, 059 (2024) · published 27 February 2024 | Toggle abstract · pdf

  The recently proposed center-focused post-processing procedure [Phys. Rev. Res. 2, 033476 (2020)] of cellular dynamical mean-field theory suggests that central sites of large impurity clusters are closer to the exact solution of the Hubbard model than the edge sites. In this paper, we systematically investigate results in the spirit of this center-focused scheme for several cluster sizes up to 8×8 in and out of particle-hole symmetry. First we analyze the metal-insulator crossovers and transitions of the half-filled Hubbard model on a simple square lattice. We find that the critical interaction of the crossover is reduced with increasing cluster sizes and the critical temperature abruptly drops for the 4×4 cluster. Second, for this cluster size, we apply the center-focused scheme to a system with more realistic tight-binding parameters, investigating its pseudogap regime as a function of temperature and doping, where we find doping dependent metal-insulator crossovers, Lifshitz transitions and a strongly renormalized Fermi-liquid regime. Additionally to diagnosing the real space origin of the suppressed antinodal spectral weight in the pseudogap regime, we can infer hints towards underlying charge ordering tendencies.

  1 citation

• Thouless pumping in Josephson junction arrays

  Stavros Athanasiou, Ida Egholm Nielsen, Matteo M. Wauters, Michele Burrello

  SciPost Phys. 16, 083 (2024) · published 22 March 2024 | Toggle abstract · pdf

  Recent advancements in fabrication techniques have enabled unprecedented clean interfaces and gate tunability in semiconductor-superconductor heterostructures. Inspired by these developments, we propose protocols to realize Thouless quantum pumping in electrically tunable Josephson junction arrays. We analyze, in particular, the implementation of the Rice-Mele and the Harper-Hofstadter pumping schemes, whose realization would validate these systems as flexible platforms for quantum simulations. We investigate numerically the long-time behavior of chains of controllable superconducting islands in the Coulomb-blockaded regime. Our findings provide new insights into the dynamics of periodically driven interacting systems and highlight the robustness of Thouless pumping with respect to boundary effects typical of superconducting circuits.

  1 citation

• Stochastic series expansion quantum Monte Carlo for Rydberg arrays

  Ejaaz Merali, Isaac J. S. De Vlugt, Roger G. Melko

  SciPost Phys. Core 7, 016 (2024) · published 5 April 2024 | Toggle abstract · pdf

  Arrays of Rydberg atoms are a powerful platform to realize strongly-interacting quantum many-body systems. A common Rydberg Hamiltonian is free of the sign problem, meaning that its equilibrium properties are amenable to efficient simulation by quantum Monte Carlo (QMC). In this paper, we develop a Stochastic Series Expansion QMC algorithm for Rydberg atoms interacting on arbitrary lattices. We describe a cluster update that allows for the efficient sampling and calculation of physical observables for typical experimental parameters, and show that the algorithm can reproduce experimental results on large Rydberg arrays in one and two dimensions.

  1 citation