Publications

Order by: publication date number of citations

• Non-perturbative intertwining between spin and charge correlations: A ``smoking gun'' single-boson-exchange result

  Severino Adler, Friedrich Krien, Patrick Chalupa-Gantner, Giorgio Sangiovanni, Alessandro Toschi

  SciPost Phys. 16, 054 (2024) · published 23 February 2024 | Toggle abstract · pdf

  We study the microscopic mechanism controlling the interplay between local charge and local spin fluctuations in correlated electron systems via a thorough investigation of the generalized on-site charge susceptibility of several fundamental many-electron models, such as the Hubbard atom, the Anderson impurity model, and the Hubbard model. By decomposing the numerically determined generalized susceptibility in terms of physically transparent single-boson exchange processes, we unveil the microscopic mechanisms responsible for the breakdown of the self-consistent many-electron perturbation expansion. In particular, we unambiguously identify the origin of the significant suppression of its diagonal entries in (Matsubara) frequency space and the slight increase of the off-diagonal ones which cause the breakdown. The suppression effect on the diagonal elements originates directly from the electronic scattering on local magnetic moments, reflecting their increasingly longer lifetime as well as their enhanced effective coupling with the electrons. Instead, the slight and diffuse enhancement of the off-diagonal terms can be mostly ascribed to multiboson scattering processes. The strong intertwining between spin and charge sectors is partly weakened at the Kondo temperature due to a progressive reduction of the effective spin-fermion coupling of local magnetic fluctuations in the low frequency regime. Our analysis, thus, clarifies the precise mechanism through which the physical information is transferred between different scattering channels of interacting electron problems and highlights the pivotal role played by such an intertwining in the physics of correlated electrons beyond the perturbative regime.

  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.

• Real-space spectral simulation of quantum spin models: Application to generalized Kitaev models

  Francisco M. O. Brito, Aires Ferreira

  SciPost Phys. Core 7, 006 (2024) · published 21 February 2024 | Toggle abstract · pdf

  The proliferation of quantum fluctuations and long-range entanglement presents an outstanding challenge for the numerical simulation of interacting spin systems with exotic ground states. Here, we present a toolset of Chebyshev polynomial-based iterative methods that provides a unified framework to study the thermodynamical properties, critical behavior and dynamics of frustrated quantum spin models with controlled accuracy. Similar to previous applications of the Chebyshev spectral methods to condensed matter systems, the algorithmic complexity scales linearly with the Hilbert space dimension and the Chebyshev truncation order. Using this approach, we study two paradigmatic quantum spin models on the honeycomb lattice: the Kitaev-Heisenberg (K-H) and the Kitaev-Ising (K-I) models. We start by applying the Chebyshev toolset to compute nearest-neighbor spin correlations, specific heat and entropy of the K-H model on a 24-spin cluster. Our results are benchmarked against exact diagonalization and a popular iterative method based on thermal pure quantum states. The transitions between a variety of magnetic phases, namely ferromagnetic, Néel, zigzag and stripy antiferromagnetic and quantum spin liquid phases are obtained accurately and efficiently. We also determine the temperature dependence of the spin correlations, over more than three decades in temperature, by means of a finite temperature Chebyshev polynomial method introduced here. Finally, we report novel dynamical signatures of the quantum phase transitions in the K-I model. Our findings suggest that the efficiency, versatility and low-temperature stability of the Chebyshev framework developed here could pave the way for previously unattainable studies of quantum spin models in two dimensions.

• Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials

  Arne Schobert, Jan Berges, Erik G. C. P. van Loon, Michael A. Sentef, Sergey Brener, Mariana Rossi, Tim O. Wehling

  SciPost Phys. 16, 046 (2024) · published 9 February 2024 | Toggle abstract · pdf

  The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in systems with strong correlations. In this work, we show how downfolding approaches facilitate complexity reduction on the electronic side and thereby boost the simulation of electronic properties and nuclear motion-in particular molecular dynamics (MD) simulations. Three different downfolding strategies based on constraining, unscreening, and combinations thereof are benchmarked against full density functional calculations for selected charge density wave (CDW) systems, namely 1H-TaS$_2$, 1T-TiSe$_2$, 1H-NbS$_2$, and a one-dimensional carbon chain. We find that the downfolded models can reproduce potential energy surfaces on supercells accurately and facilitate computational speedup in MD simulations by about five orders of magnitude in comparison to purely ab initio calculations. For monolayer 1H-TaS$_2$ we report classical and path integral replica exchange MD simulations, revealing the impact of thermal and quantum fluctuations on the CDW transition.

• 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.

• 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

• 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.

• 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