Datasets associated with articles published in Computer Physics Communications

  • CCOMP: An efficient algorithm for complex roots computation of determinantal equations

    In this paper a free Python algorithm, entitled CCOMP (Complex roots COMPutation), is developed for the efficient computation of complex roots of determinantal equations inside a prescribed complex domain. The key to the method presented is the efficient of in…
  • BASDet: Bayesian Approach(es) for Structure Determination from Single Molecule X-ray Diffraction Images

    X-ray free electron lasers (XFEL) are expected to enable molecular structure determination in single molecule diffraction experiments. In this paper, we describe an implementation of two orthogonal Bayesian approaches, previously introduced in Walczak and of a…
  • Quantum lattice model solver HΦ

    HΦ [aitch-phi] is a program package based on the Lanczos-type eigenvalue solution applicable to a broad range of quantum lattice models, i.e., arbitrary quantum lattice models with two-body interactions, including the Heisenberg model, the Kitaev model, the it…
  • OpenMP, OpenMP/MPI, and CUDA/MPI C programs for solving the time-dependent dipolar Gross-Pitaevskii equation

    We present new versions of the previously published C and CUDA programs for solving the dipolar Gross–Pitaevskii equation in one, two, and three spatial dimensions, which calculate stationary and non-stationary solutions by propagation in imaginary or real are…
  • SPILADY: A Parallel CPU and GPU Code for Spin-Lattice Magnetic Molecular Dynamics Simulations

    Spin–lattice dynamics generalizes molecular dynamics to magnetic materials, where dynamic variables describing an evolving atomic system include not only coordinates and velocities of atoms but also directions and magnitudes of atomic magnetic moments (spins).…
  • epsilon: A tool to find a canonical basis of master integrals

    In 2013, Henn proposed a special basis for a certain class of master integrals, which are expressible in terms of iterated integrals. In this basis, the master integrals obey a differential equation, where the right hand side is proportional to ϵ in d=4−2ϵ An…
  • TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

    We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient of a…
  • Collider limits on new physics within micrOMEGAs

    Results from the LHC put severe constraints on models of new physics. This includes constraints on the Higgs sector from the precise measurement of the mass and couplings of the 125 GeV Higgs boson, as well as limits from searches for other new particles. We A…
  • Photoelectron spectra with Qprop and t-SURFF

    Calculating strong-field, momentum-resolved photoelectron spectra (PES) from numerical solutions of the time-dependent Schrödinger equation (TDSE) is a very demanding task due to the large spatial excursions and drifts of electrons in intense laser fields. The…
  • AWESoMe 1.1: A code for the calculation of phase and group velocities of acoustic waves in homogeneous solids

    We present an improved version of the code AWESoMe, capable of computing phase and group velocities, power flow angles and enhancement factors of acoustic waves in homogeneous solids. In this version, some algorithms are improved and the code provides a better…

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