Methodology
- As numerical representation, the code works without a basis set, relying on numerical meshes. Nevertheless, auxiliary basis sets (plane waves, atomic orbitals) are used when necessary. Recently, the code offers the possibility of working with non-uniform grids, which adapt to the inhomogeneity of the problem, and of making use of multigrid techniques to accelerate the calculations.
- For most calculations, the code relies on the use of pseudopotentials of two types: Troullier-Martins, and Hartwigsen-Goedecker-Hutter.
- In addition to being able to treat systems in the standard 3 dimensions, 2D and 1D modes are also available. These are useful for studying, e.g., the two-dimensional electron gas that characterizes a wide class of quantum dots.
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Famous quotes containing the word methodology:
“One might get the impression that I recommend a new methodology which replaces induction by counterinduction and uses a multiplicity of theories, metaphysical views, fairy tales, instead of the customary pair theory/observation. This impression would certainly be mistaken. My intention is not to replace one set of general rules by another such set: my intention is rather to convince the reader that all methodologies, even the most obvious ones, have their limits.”
—Paul Feyerabend (1924–1994)