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.

  2 citations

• Codebase release 0.1 for MatsubaraFunctions.jl

  Dominik Kiese, Anxiang Ge, Nepomuk Ritz, Jan von Delft, Nils Wentzell

  SciPost Phys. Codebases 24-r0.1 (2024) · published 11 January 2024 | Toggle abstract · src

  The Matsubara Green's function formalism stands as a powerful technique for computing the thermodynamic characteristics of interacting quantum many-particle systems at finite temperatures. In this manuscript, our focus centers on introducing MatsubaraFunctions.jl, a Julia library that implements data structures for generalized n-point Green's functions on Matsubara frequency grids. The package's architecture prioritizes user-friendliness without compromising the development of efficient solvers for quantum field theories in equilibrium. Following a comprehensive introduction of the fundamental types, we delve into a thorough examination of key facets of the interface. This encompasses avenues for accessing Green's functions, techniques for extrapolation and interpolation, as well as the incorporation of symmetries and a variety of parallelization strategies. Examples of increasing complexity serve to demonstrate the practical utility of the library, supplemented by discussions on strategies for sidestepping impediments to optimal performance.

  2 citations

• TASEPy: A Python-based package to iteratively solve the inhomogeneous exclusion process

  Luca Ciandrini, Richmond L. Crisostomo, Juraj Szavits-Nossan

  SciPost Phys. Codebases 22 (2023) · published 13 December 2023 | Toggle abstract · pdf

  The totally asymmetric simple exclusion process (TASEP) is a paradigmatic lattice model for one-dimensional particle transport subject to excluded-volume interactions. Solving the inhomogeneous TASEP in which particles' hopping rate vary across the lattice is a long-standing problem. In recent years, a power series approximation (PSA) has been developed to tackle this problem, however no computer algorithm currently exists that implements this approximation. This paper addresses this issue by providing a Python-based package TASEPy that finds the steady state solution of the inhomogeneous TASEP for any set of hopping rates using the PSA truncated at a user-defined order.

  2 citations

• Codebase release 1.3 for GrassmannTN

  Atis Yosprakob

  SciPost Phys. Codebases 20-r1.3 (2023) · published 16 November 2023 | Toggle abstract · src

  We present GrassmannTN, a Python package for the computation of the Grassmann tensor network. The package is built to assist in the numerical computation without the need to input the fermionic sign factor manually. It prioritizes coding readability by designing every tensor manipulating function around the tensor subscripts. The computation of the Grassmann tensor renormalization group and Grassmann isometries using GrassmannTN are given as the use case examples.

  2 citations

• Codebase release r0.1 for PanScales

  Melissa van Beekveld, Mrinal Dasgupta, Basem Kamal El-Menoufi, Silvia Ferrario Ravasio, Keith Hamilton, Jack Helliwell, Alexander Karlberg, Rok Medves, Pier Francesco Monni, Gavin P. Salam, Ludovic Scyboz, Alba Soto-Ontoso, Gregory Soyez, Rob Verheyen

  SciPost Phys. Codebases 31-r0.1 (2024) · published 25 June 2024 | Toggle abstract · src

  In this article, we document version 0.1 of the PANSCALES code for parton shower simulations. With the help of a few examples, we discuss basic usage of the code, including tests of logarithmic accuracy of parton showers. We expose some of the numerical techniques underlying the logarithmic tests and include a description of how users can implement their own showers within the framework. Some of the simpler logarithmic tests can be performed in a few minutes on a modern laptop. As an early step towards phenomenology, we also outline some aspects of a preliminary interface to PYTHIA 8.3, for access to its hard matrix elements and its hadronisation modules.

  2 citations

• Codebase release r1.0 for amcheck

  Andriy Smolyanyuk, Libor Šmejkal, Igor I. Mazin

  SciPost Phys. Codebases 30-r1.0 (2024) · published 12 June 2024 | Toggle abstract · src

  Altermagnets (AM) is a recently discovered class of collinear magnets that share some properties (anomalous transport, etc) with ferromagnets, some (zero net magnetization) with antiferromagnets, while also exhibiting unique properties (spin-splitting of electronic bands and resulting spin-splitter current). Since the moment compensation in AM is driven by symmetry, it must be possible to identify them by analyzing the crystal structure directly, without computing the electronic structure. Given the significant potential of AM for spintronics, it is very useful to have a tool for such an analysis. This work presents an open-access code implementing such a direct check.

  2 citations

• One-loop calculations in effective field theories with GoSam-3.0

  Jens Braun, Benjamin Campillo, Gudrun Heinrich, Marius Höfer, Stephen P. Jones, Matthias Kerner, Jannis Lang, Vitaly Magerya

  SciPost Phys. Codebases 62 (2026) · published 9 January 2026 | Toggle abstract · pdf

  We present a major update of the one-loop generator GoSam, containing performance improvements as well as new features, in particular functionalities that facilitate calculations beyond the Standard Model in Effective Field Theory frameworks.

  2 citations

• Codebase release 3.0 for GoSam

  Jens Braun, Benjamin Campillo, Gudrun Heinrich, Marius Höfer, Stephen P. Jones, Matthias Kerner, Jannis Lang, Vitaly Magerya

  SciPost Phys. Codebases 62-r3.0 (2026) · published 9 January 2026 | Toggle abstract · src

  We present a major update of the one-loop generator GoSam, containing performance improvements as well as new features, in particular functionalities that facilitate calculations beyond the Standard Model in Effective Field Theory frameworks.

  2 citations

• Data reduction for low energy nuclear physics experiments using data frames

  Caleb Marshall

  SciPost Phys. Codebases 37 (2024) · published 6 November 2024 | Toggle abstract · pdf

  Low energy nuclear physics experiments are transitioning towards fully digital data acquisition systems. Realizing the gains in flexibility afforded by these systems relies on equally flexible data reduction techniques. In this paper, methods utilizing data frames and in-memory techniques to work with data, including data from self-triggering, digital data acquisition systems, are discussed within the context of a Python package, sauce. It is shown that data frame operations can encompass common analysis needs and allow interactive data analysis. Two event building techniques, dubbed referenced and referenceless event building, are shown to provide a means to transform raw list mode data into correlated multi-detector events. These techniques are demonstrated in the analysis of two example data sets.

  2 citations

• 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.

  2 citations