![]() ( Licence Details: ABINIT is distributed under the GNU General Public Licence) ![]() ![]() In addition to the main ABINIT code, various utility programs are provided. Excited states can be computed within time-dependent density functional theory (for molecules), or within many-body perturbation theory (the GW approximation). ![]() ABINIT also includes options to optimise the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulation using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. If you are an author or user of one of the codes here, or of a code that should be listed here but isn’t, please contact us if you wish to update the information we provide: psik- ac.ukĪBINIT is a package whose main program allows one to find the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within density functional theory (DFT), using pseudopotentials and a plane-wave basis. Links to home pages are given where possible, together with a short description and some details about licensing. Here is a list of software codes that may be used to perform the sort of research of interest to the Psi-k community.
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