Publications

Order by: publication date number of citations

• Codebase release 2.4 for ALF (Algorithms for Lattice Fermions)

  F. F. Assaad, M. Bercx, F. Goth, A. Götz, J. S. Hofmann, E. Huffman, Z. Liu, F. Parisen Toldin, J. S. E. Portela, J. Schwab

  SciPost Phys. Codebases 1-r2.4 (2025) · published 27 November 2025 | Toggle abstract · src

  The Algorithms for Lattice Fermions package provides a general code for the finite-temperature and projective auxiliary-field quantum Monte Carlo algorithm. The code is engineered to be able to simulate any model that can be written in terms of sums of single-body operators, of squares of single-body operators and single-body operators coupled to a bosonic field with given dynamics. The package includes five pre-defined model classes: SU(N) Kondo, SU(N) Hubbard, SU(N) t-V and SU(N) models with long range Coulomb repulsion on honeycomb, square and N-leg lattices, as well as $Z_2$ unconstrained lattice gauge theories coupled to fermionic and $Z_2$ matter. An implementation of the stochastic Maximum Entropy method is also provided. One can download the code from our Git instance at https://git.physik.uni-wuerzburg.de/ALF/ALF/-/tree/ALF-2.4 and sign in to file issues.

  1 citation

• The ALF (Algorithms for Lattice Fermions) project release 2.4. Documentation for the auxiliary-field quantum Monte Carlo code

  F. F. Assaad, M. Bercx, F. Goth, A. Götz, J. S. Hofmann, E. Huffman, Z. Liu, F. Parisen Toldin, J. S. E. Portela, J. Schwab

  SciPost Phys. Codebases 1-v2.4 (2025) · published 27 November 2025 · licensed under CC BY-SA (4.0) | Toggle abstract · pdf

  The Algorithms for Lattice Fermions package provides a general code for the finite-temperature and projective auxiliary-field quantum Monte Carlo algorithm. The code is engineered to be able to simulate any model that can be written in terms of sums of single-body operators, of squares of single-body operators and single-body operators coupled to a bosonic field with given dynamics. The package includes five pre-defined model classes: SU(N) Kondo, SU(N) Hubbard, SU(N) t-V and SU(N) models with long range Coulomb repulsion on honeycomb, square and N-leg lattices, as well as $Z_2$ unconstrained lattice gauge theories coupled to fermionic and $Z_2$ matter. An implementation of the stochastic Maximum Entropy method is also provided. One can download the code from our Git instance at https://git.physik.uni-wuerzburg.de/ALF/ALF/-/tree/ALF-2.4 and sign in to file issues.

  1 citation

• Codebase release 1.0 for calcQPI

  Peter Wahl, Luke C. Rhodes, Carolina A. Marques

  SciPost Phys. Codebases 61-r1.0 (2025) · published 5 November 2025 | Toggle abstract · src

  Quasiparticle interference imaging (QPI) provides a route to characterize electronic structure from real space images acquired using scanning tunneling microscopy. It emerges due to scattering of electrons at defects in the material. The QPI patterns encode details of the $k$-space electronic structure and its spin and orbital texture. Recovering this information from a measurement of QPI is non-trivial, requiring modelling not only of the dominant scattering vectors, but also the overlap of the wave functions with the tip of the microscope. While, in principle, it is possible to model QPI from density functional theory (DFT) calculations, for many quantum materials it is more desirable to model the QPI from a tight-binding model, where inaccuracies of the DFT calculation can be corrected. Here, we introduce an efficient code to simulate quasiparticle interference from tight-binding models using the continuum Green's function method.

  1 citation

• calcQPI: A versatile tool to simulate quasiparticle interference

  Peter Wahl, Luke C. Rhodes, Carolina A. Marques

  SciPost Phys. Codebases 61 (2025) · published 5 November 2025 | Toggle abstract · pdf

  Quasiparticle interference imaging (QPI) provides a route to characterize electronic structure from real space images acquired using scanning tunneling microscopy. It emerges due to scattering of electrons at defects in the material. The QPI patterns encode details of the $k$-space electronic structure and its spin and orbital texture. Recovering this information from a measurement of QPI is non-trivial, requiring modelling not only of the dominant scattering vectors, but also the overlap of the wave functions with the tip of the microscope. While, in principle, it is possible to model QPI from density functional theory (DFT) calculations, for many quantum materials it is more desirable to model the QPI from a tight-binding model, where inaccuracies of the DFT calculation can be corrected. Here, we introduce an efficient code to simulate quasiparticle interference from tight-binding models using the continuum Green's function method.

  1 citation

• Codebase release 0.56 for TorchGDM

  Sofia Ponomareva, Adelin Patoux, Clément Majorel, Antoine Azéma, Aurélien Cuche, Christian Girard, Arnaud Arbouet, Peter R. Wiecha

  SciPost Phys. Codebases 60-r0.56 (2025) · published 22 October 2025 | Toggle abstract · src

  We present "torchGDM", a numerical framework for nano-optical simulations based on the Green's Dyadic Method (GDM). This toolkit combines a hybrid approach, allowing for both fully discretized nano-structures and structures approximated by sets of effective electric and magnetic dipoles. It supports simulations in three dimensions and for infinitely long, two-dimensional structures. This capability is particularly suited for multi-scale modeling, enabling accurate near-field calculations within or around a discretized structure embedded in a complex environment of scatterers represented by effective models. Importantly, torchGDM is entirely implemented in PyTorch, a well-optimized and GPU-enabled automatic differentiation framework. This allows for the efficient calculation of exact derivatives of any simulated observable with respect to various inputs, including positions, wavelengths or permittivity, but also intermediate parameters like Green's tensor components, which can be interesting for physics informed deep learning applications. We anticipate that this toolkit will be valuable for applications merging nano-photonics and machine learning, as well as for solving nano-photonic optimization and inverse problems, such as the global design and characterization of metasurfaces, where optical interactions between structures are critical.

  1 citation

• TorchGDM: A GPU-accelerated Python toolkit for multi-scale electromagnetic scattering with automatic differentiation

  Sofia Ponomareva, Adelin Patoux, Clément Majorel, Antoine Azéma, Aurélien Cuche, Christian Girard, Arnaud Arbouet, Peter R. Wiecha

  SciPost Phys. Codebases 60 (2025) · published 22 October 2025 | Toggle abstract · pdf

  We present "torchGDM", a numerical framework for nano-optical simulations based on the Green's Dyadic Method (GDM). This toolkit combines a hybrid approach, allowing for both fully discretized nano-structures and structures approximated by sets of effective electric and magnetic dipoles. It supports simulations in three dimensions and for infinitely long, two-dimensional structures. This capability is particularly suited for multi-scale modeling, enabling accurate near-field calculations within or around a discretized structure embedded in a complex environment of scatterers represented by effective models. Importantly, torchGDM is entirely implemented in PyTorch, a well-optimized and GPU-enabled automatic differentiation framework. This allows for the efficient calculation of exact derivatives of any simulated observable with respect to various inputs, including positions, wavelengths or permittivity, but also intermediate parameters like Green's tensor components, which can be interesting for physics informed deep learning applications. We anticipate that this toolkit will be valuable for applications merging nano-photonics and machine learning, as well as for solving nano-photonic optimization and inverse problems, such as the global design and characterization of metasurfaces, where optical interactions between structures are critical.

  1 citation

• EERAD3 version 2: QCD corrections in hadronic colour-singlet decays

  Benjamin Campillo Aveleira, Aude Gehrmann-De Ridder, Thomas Gehrmann, Nigel Glover, Gudrun Heinrich, Christian T. Preuss

  SciPost Phys. Codebases 59 (2025) · published 22 October 2025 | Toggle abstract · pdf

  We present a major update of the publicly available EERAD3 package to calculate perturbative corrections in the strong coupling in hadronic Higgs and $Z$-boson decays. We describe the theoretical framework underlying the numerical implementation and provide a guide to the usage of the program.

  1 citation

• Codebase release 2.0 for EERAD3

  Benjamin Campillo Aveleira, Aude Gehrmann-De Ridder, Thomas Gehrmann, Nigel Glover, Gudrun Heinrich, Christian T. Preuss

  SciPost Phys. Codebases 59-r2.0 (2025) · published 22 October 2025 | Toggle abstract · src

  We present a major update of the publicly available EERAD3 package to calculate perturbative corrections in the strong coupling in hadronic Higgs and $Z$-boson decays. We describe the theoretical framework underlying the numerical implementation and provide a guide to the usage of the program.

  1 citation

• Next-generation EDIpack: A Lanczos-based package for quantum impurity models featuring general broken-symmetry phases, flexible bath topologies and multi-platform interoperability

  Lorenzo Crippa, Igor Krivenko, Samuele Giuli, Gabriele Bellomia, Alexander Kowalski, Francesco Petocchi, Alberto Scazzola, Markus Wallerberger, Giacomo Mazza, Luca de Medici, Giorgio Sangiovanni, Massimo Capone, Adriano Amaricci

  SciPost Phys. Codebases 58 (2025) · published 24 September 2025 | Toggle abstract · pdf

  We present a next-generation version of EDIpack, a flexible, high-performance numerical library using Lanczos-based exact diagonalization to solve generic quantum impurity problems, such as those introduced in Dynamical Mean-Field Theory to describe extended strongly correlated materials. This new release efficiently solves impurity problems allowing for different broken-symmetry solutions, including superconductivity, featuring local spin-orbit coupling and/or electron-phonon coupling. It provides quick access to dynamical correlation functions on the entire complex frequency plane at zero and low-temperatures. The modular architecture of the software not only provides Fortran APIs but also includes bindings to C/C++, interfaces with Python and Julia or with TRIQS and w2dynamics research platforms, thus ensuring unprecedented level of inter-operability. The outlook includes further extensions to study quantum materials and cold atoms quantum simulators, as well as quantum information applications.

  2 citations

• Codebase release 5.3 for EDIpack

  Lorenzo Crippa, Igor Krivenko, Samuele Giuli, Gabriele Bellomia, Alexander Kowalski, Francesco Petocchi, Alberto Scazzola, Markus Wallerberger, Giacomo Mazza, Luca de Medici, Giorgio Sangiovanni, Massimo Capone, Adriano Amaricci

  SciPost Phys. Codebases 58-r5.3 (2025) · published 24 September 2025 | Toggle abstract · src

  We present a next-generation version of EDIpack, a flexible, high-performance numerical library using Lanczos-based exact diagonalization to solve generic quantum impurity problems, such as those introduced in Dynamical Mean-Field Theory to describe extended strongly correlated materials. This new release efficiently solves impurity problems allowing for different broken-symmetry solutions, including superconductivity, featuring local spin-orbit coupling and/or electron-phonon coupling. It provides quick access to dynamical correlation functions on the entire complex frequency plane at zero and low-temperatures. The modular architecture of the software not only provides Fortran APIs but also includes bindings to C/C++, interfaces with Python and Julia or with TRIQS and w2dynamics research platforms, thus ensuring unprecedented level of inter-operability. The outlook includes further extensions to study quantum materials and cold atoms quantum simulators, as well as quantum information applications.

  1 citation