Publications

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Codebase release 3.44 for xSPDE

Simon Kiesewetter, Ria R. Joseph, Peter D. Drummond

SciPost Phys. Codebases 17-r3.44 (2023) · published 2 October 2023 | · src

The xSPDE toolbox treats stochastic partial and ordinary differential equations, with applications in biology, chemistry, engineering, medicine, physics and quantum technologies. It computes statistical averages, including time-step and/or sampling error estimation. xSPDE can provide higher order convergence, Fourier spectra and probability densities. The toolbox has graphical output and $\chi^{2}$ statistics, as well as weighted, projected, or forward-backward equations. It can generate input-output quantum spectra. All equations may have independent periodic, Dirichlet, and Neumann or Robin boundary conditions in any dimension, for any vector field component, and at either end of any interval.

1 citation
Codebase release 0.5 for HarmonicBalance.jl

Jan Košata, Javier del Pino, Toni L. Heugel, Oded Zilberberg

SciPost Phys. Codebases 6-r0.5 (2022) · published 24 August 2022 | · src

HarmonicBalance.jl is a publicly available Julia package designed to simplify and solve systems of periodic time-dependent nonlinear ordinary differential equations. Time dependence of the system parameters is treated with the harmonic balance method, which approximates the system's behaviour as a set of harmonic terms with slowly-varying amplitudes. Under this approximation, the set of all possible steady-state responses follows from the solution of a polynomial system. In HarmonicBalance.jl, we combine harmonic balance with contemporary implementations of symbolic algebra and the homotopy continuation method to numerically determine all steady-state solutions and their associated fluctuation dynamics. For the exploration of involved steady-state topologies, we provide a simple graphical user interface, allowing for arbitrary solution observables and phase diagrams. HarmonicBalance.jl is a free software available at https://github.com/NonlinearOscillations/HarmonicBalance.jl.

1 citation
Codebase release 1.0 for BlockGen

Enrico Bothmann, Walter Giele, Stefan Hoeche, Joshua Isaacson, Max Knobbe

SciPost Phys. Codebases 3-r1.0 (2022) · published 23 August 2022 | · src

The compute efficiency of Monte-Carlo event generators for the Large Hadron Collider is expected to become a major bottleneck for simulations in the high-luminosity phase. Aiming at the development of a full-fledged generator for modern GPUs, we study the performance of various recursive strategies to compute multi-gluon tree-level amplitudes. We investigate the scaling of the algorithms on both CPU and GPU hardware. Finally, we provide practical recommendations as well as baseline implementations for the development of future simulation programs. The GPU implementations can be found at: https://www.gitlab.com/ebothmann/blockgen-archive.

1 citation
A tool to check whether a symmetry-compensated collinear magnetic material is antiferro- or altermagnetic

Andriy Smolyanyuk, Libor Šmejkal, Igor I. Mazin

SciPost Phys. Codebases 30 (2024) · published 12 June 2024 | · pdf

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.

1 citation
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 | · 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.

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 | · 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
Introduction to the PanScales framework, version 0.1

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 (2024) · published 25 June 2024 | · pdf

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.

1 citation
Codebase release r1.0 for amcheck

Andriy Smolyanyuk, Libor Šmejkal, Igor I. Mazin

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

1 citation
SmoQyDQMC.jl: A flexible implementation of determinant quantum Monte Carlo for Hubbard and electron-phonon interactions

Benjamin Cohen-Stead, Sohan Malkaruge Costa, James Neuhaus, Andy Tanjaroon Ly, Yutan Zhang, Richard Scalettar, Kipton Barros, Steven Johnston

SciPost Phys. Codebases 29 (2024) · published 28 May 2024 | · pdf

We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm. SmoQyDQMC.jl supports generalized tight-binding Hamiltonians with on-site Hubbard and generalized electron-phonon ($e$-ph) interactions, including non-linear $e$-ph coupling and anharmonic lattice potentials. Our implementation uses hybrid Monte Carlo methods with exact forces for sampling the phonon fields, enabling efficient simulation of low-energy phonon branches, including acoustic phonons. The SmoQyDQMC.jl package also uses a flexible scripting interface, allowing users to adapt it to different workflows and interface with other software packages in the Julia ecosystem. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDQMC.jl or installed using the Julia package manager. The online documentation, including examples, can be obtained from our document page at https://smoqysuite.github.io/SmoQyDQMC.jl/stable/.

1 citation
Codebase release 0.4 for pyBumpHunter

Louis Vaslin, Samuel Calvet, Vincent Barra, Julien Donini

SciPost Phys. Codebases 15-r0.4 (2023) · published 14 July 2023 | · src

The BumpHunter algorithm is widely used in the search for new particles in High Energy Physics analysis. This algorithm offers the advantage of evaluating the local and global p-values of a localized deviation in the observed data without making any hypothesis on the supposed signal. The increasing popularity of the Python programming language motivated the development of a new public implementation of this algorithm in Python, called pyBumpHunter, together with several improvements and additional features. It is the first public implementation of the BumpHunter algorithm to be added to Scikit-HEP. This paper presents in detail the BumpHunter algorithm as well as all the features proposed in this implementation. All these features have been tested in order to demonstrate their behaviour and performance.

1 citation

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