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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.
DustCharge calculates the equilibrium charge distribution for a dust grain of a given size and composition, depending on the local interstellar medium conditions, such as density, temperature, ionization fraction, local radiation field strength, and cosmic ray ionization fraction.
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.