mirror of https://git.FreeBSD.org/ports.git
13 lines
872 B
Plaintext
13 lines
872 B
Plaintext
ABINIT is a package whose main program allows one to find the total energy,
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charge density and electronic structure of systems made of electrons and nuclei
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(molecules and periodic solids) within Density Functional Theory (DFT), using
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pseudopotentials and a planewave or wavelet basis. ABINIT also includes options
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to optimize the geometry according to the DFT forces and stresses, or to perform
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molecular dynamics simulations using these forces, or to generate dynamical
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matrices, Born effective charges, and dielectric tensors, based on
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Density-Functional Perturbation Theory, and many more properties. Excited states
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can be computed within the Many-Body Perturbation Theory (the GW approximation
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and the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory
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(for molecules). In addition to the main ABINIT code, different utility programs
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are provided.
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