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Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is an integrated suite of codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. QE performs ground-state calculations such as self-consistent total energies, forces, stresses and Kohn-Sham orbitals, Car-Parrinello and Born-Oppenheimer molecular dynamics, and quantum transport such as ballistic transport, coherent transport from maximally localized Wannier functions, and Kubo-Greenwood electrical conductivity. It can also determine spectroscopic properties and examine time-dependent density functional perturbations and electronic excitations, and has a wide range of other functions.
FragMent studies fragmentation in filaments by collating a number of different techniques, including nearest neighbour separations, minimum spanning tree, two-point correlation function, and Fourier power spectrum. It also performs model selection using a frequentist and Bayesian approach to find the best descriptor of a filament's fragmentation. While the code was designed to investigate filament fragmentation, the functions are general and may be used for any set of 2D points to study more general cases of fragmentation.