Publications

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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 | · 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
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 | · 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.

2 citations
Codebase release 2.2 for Pyqcm

Théo N. Dionne, Alexandre Foley, Moïse Rousseau, David Sénéchal

SciPost Phys. Codebases 23-r2.2 (2023) · published 20 December 2023 | · src

Pyqcm is a Python/C++ library that implements a few quantum cluster methods with an exact diagonalization impurity solver. Quantum cluster methods are used in the study of strongly correlated electrons to provide an approximate solution to Hubbard-like models. The methods covered by this library are Cluster Perturbation Theory (CPT), the Variational Cluster Approach (VCA) and Cellular (or Cluster) Dynamical Mean Field Theory (CDMFT). The impurity solver (the technique used to compute the cluster's interacting Green function) is exact diagonalization from sparse matrices, using the Lanczos algorithm and variants thereof. The core library is written in C++ for performance, but the interface is in Python, for ease of use and inter-operability with the numerical Python ecosystem. The library is distributed under the GPL license.

2 citations
Codebase release 1.0 for Nevanlinna.jl

Kosuke Nogaki, Jiani Fei, Emanuel Gull, Hiroshi Shinaoka

SciPost Phys. Codebases 19-r1.0 (2023) · published 13 November 2023 | · src

We introduce a Julia implementation of the recently proposed Nevanlinna analytic continuation method. The method is based on Nevanlinna interpolants and inherently preserves the causality of a response function due to its construction. For theoretical calculations without statistical noise, this continuation method is a powerful tool to extract real-frequency information from numerical input data on the Matsubara axis. This method has been applied to first-principles calculations of correlated materials. This paper presents its efficient and full-featured open-source implementation of the method including the Hamburger moment problem and smoothing.

2 citations
Codebase release 3.4 for NetKet

Filippo Vicentini, Damian Hofmann, Attila Szabó, Dian Wu, Christopher Roth, Clemens Giuliani, Gabriel Pescia, Jannes Nys, Vladimir Vargas-Calderón, Nikita Astrakhantsev, Giuseppe Carleo

SciPost Phys. Codebases 7-r3.4 (2022) · published 24 August 2022 | · src

We introduce version 3 of NetKet, the machine learning toolbox for many-body quantum physics. NetKet is built around neural-network quantum states and provides efficient algorithms for their evaluation and optimization. This new version is built on top of JAX, a differentiable programming and accelerated linear algebra framework for the Python programming language. The most significant new feature is the possibility to define arbitrary neural network ansätze in pure Python code using the concise notation of machine-learning frameworks, which allows for just-in-time compilation as well as the implicit generation of gradients thanks to automatic differentiation. NetKet 3 also comes with support for GPU and TPU accelerators, advanced support for discrete symmetry groups, chunking to scale up to thousands of degrees of freedom, drivers for quantum dynamics applications, and improved modularity, allowing users to use only parts of the toolbox as a foundation for their own code.

2 citations
Codebase release 1.0 for SpinParser

Finn Lasse Buessen

SciPost Phys. Codebases 5-r1.0 (2022) · published 24 August 2022 | · src

We present the SpinParser open-source software [ https://github.com/fbuessen/SpinParser ]. The software is designed to perform pseudofermion functional renormalization group (pf-FRG) calculations for frustrated quantum magnets in two and three spatial dimensions. It aims to make such calculations readily accessible without the need to write specialized program code; instead, custom lattice graphs and microscopic spin models can be defined as plain-text input files. Underlying symmetries of the model are automatically analyzed and exploited by the numerical core written in C++ in order to optimize the performance across large-scale shared memory and/or distributed memory computing platforms.

2 citations
QSpace - An open-source tensor library for Abelian and non-Abelian symmetries

Andreas Weichselbaum

SciPost Phys. Codebases 40 (2024) · published 14 November 2024 | · pdf

This is the documentation for the tensor library QSpace (v4.0) that provides a toolbox to exploit 'quantum symmetry spaces' in tensor network states in the quantum many-body context. QSpace permits arbitrary combinations of symmetries including the Abelian symmetries $\mathbb{Z}_n$ and $U(1)$, as well as all non-Abelian symmetries represented by the simple classical Lie algebras: $A_n$, $B_n$, $C_n$, and $D_n$, or respectively, the special unitary group SU($n$), the odd orthogonal group SO($2n+1$), the symplectic group Sp($2n$), and the even orthogonal group SO($2n$). The code (C++ embedded via the MEX interface into Matlab) is available open-source as of QSpace v4.0 on bitbucket (https://bitbucket.org/qspace4u) under the Apache 2.0 license. QSpace is designed as a bottom-up approach for non-Abelian symmetries. It starts from the defining representation and the respective Lie algebra. By explicitly computing and tabulating generalized Clebsch-Gordan coefficient tensors, QSpace is versatile in its operations across all symmetries. At the level of an application, much of the symmetry-related details are hidden within the QSpace C++ core libraries. Hence when developing tensor network algorithms with QSpace, these can be coded (nearly) as if there are no symmetries at all, despite being able to fully exploit general non-Abelian symmetries.

2 citations
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.

2 citations
GRIFFIN: A C++ library for electroweak radiative corrections in fermion scattering and decay processes

Lisong Chen, Ayres Freitas

SciPost Phys. Codebases 18 (2023) · published 10 October 2023 | · pdf

This paper describes a modular framework for the description of electroweak scattering and decay processes, including but not limited to Z-resonance physics. The framework consistently combines a complex-pole expansion near an s-channel resonance with a regular fixed-order perturbative description away from the resonance in a manifestly gauge-invariant scheme. Leading vertex correction contributions are encapsulated in form factors that can be predicted or treated as numerical fit parameters. This framework has been implemented in the publicly available object-oriented C++ library GRIFFIN. Version 1.0 of this library provides Standard Model predictions for the IR-subtracted matrix elements for the process $f\bar{f} \to f'\bar{f}'$ with full NNLO and leading higher-order contributions on the Z-resonance, and with NLO corrections off-resonance. The library can straightforwardly be extended to include higher-order corrections, should they become available, or predictions for new physics models. It can be interfaced with Monte-Carlo programs to account for QED and QCD initial-state and final-state radiation.

2 citations
Codebase release 1.0 for Worm Algorithm for Bose-Hubbard and XXZ Models

Nicolas Sadoune, Lode Pollet

SciPost Phys. Codebases 9-r1.0 (2022) · published 29 November 2022 | · src

We present a novel and open-source implementation of the worm algorithm, which is an algorithm to simulate Bose-Hubbard and sign-positive spin models using a path-integral representation of the partition function. The code can deal with arbitrary lattice structures and assumes spin-exchange terms, or bosonic hopping amplitudes, between nearest-neighbor sites, and local or nearest-neighbor interactions of the density-density type. We explicitly demonstrate the near-linear scaling of the algorithm with respect to the system volume and the inverse temperature and analyze the autocorrelation times in the vicinity of a $U(1)$ second order phase transition. The code is written in such a way that extensions to other lattice models as well as closely-related sign-positive models can be done straightforwardly on top of the provided framework.

1 citation

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