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

• 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.

  5 citations

• MatsubaraFunctions.jl: An equilibrium Green's function library in the Julia programming language

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

  SciPost Phys. Codebases 24 (2024) · published 11 January 2024 | Toggle abstract · pdf

  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.

  4 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

• 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 | Toggle abstract · 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

• Pyqcm: An open-source Python library for quantum cluster methods

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

  SciPost Phys. Codebases 23 (2023) · published 20 December 2023 | Toggle abstract · pdf

  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.

  5 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 1.1 for TASEPy

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

  SciPost Phys. Codebases 22-r1.1 (2023) · published 13 December 2023 | Toggle abstract · src

  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.

  1 citation

• HEJ 2.2: W boson pairs and Higgs boson plus jet production at high energies

  Jeppe R. Andersen, Bertrand Ducloué, Conor Elrick, Hitham Hassan, Andreas Maier, Graeme Nail, Jérémy Paltrinieri, Andreas Papaefstathiou, Jennifer M. Smillie

  SciPost Phys. Codebases 21 (2023) · published 6 December 2023 | Toggle abstract · pdf

  We present version 2.2 of the High Energy Jets (HEJ) Monte Carlo event generator for hadronic scattering processes at high energies. The new version adds support for two further processes of central phenomenological interest, namely the production of a W boson pair with equal charge together with two or more jets and the production of a Higgs boson with at least one jet. Furthermore, a new prediction for charged lepton pair production with high jet multiplicities is provided in the high-energy limit. The accuracy of HEJ 2.2 can be increased further through an enhanced interface to standard predictions based on conventional perturbation theory. We describe all improvements and provide extensive usage examples. HEJ 2.2 can be obtained from https://hej.hepforge.org.

  4 citations

• Codebase release 2.2 for HEJ

  Jeppe R. Andersen, Bertrand Ducloué, Conor Elrick, Hitham Hassan, Andreas Maier, Graeme Nail, Jérémy Paltrinieri, Andreas Papaefstathiou, Jennifer M. Smillie

  SciPost Phys. Codebases 21-r2.2 (2023) · published 6 December 2023 | Toggle abstract · src

  We present version 2.2 of the High Energy Jets (HEJ) Monte Carlo event generator for hadronic scattering processes at high energies. The new version adds support for two further processes of central phenomenological interest, namely the production of a W boson pair with equal charge together with two or more jets and the production of a Higgs boson with at least one jet. Furthermore, a new prediction for charged lepton pair production with high jet multiplicities is provided in the high-energy limit. The accuracy of HEJ 2.2 can be increased further through an enhanced interface to standard predictions based on conventional perturbation theory. We describe all improvements and provide extensive usage examples. HEJ 2.2 can be obtained from https://hej.hepforge.org.

  1 citation