The 'first principles' of quantum mechanics are appealing for computational materials science because of their ability to furnish essentially unbiased, reliable predictions: an independent complement to either experiment or traditional analytical theory. To realize this promise, approaches are needed that capture the behaviour of realistic systems even if they are complex, and that reflect their electronic structure accurately. Both areas - (i) system size and complexity and (ii) reliable electronic structure based results - continue to see great advances, fueling the explosive growth of the field. This contribution describes the efficient, accurate all-electron framework FHI-aims for materials and molecular first-principles science. Our approach is based on efficient numeric atom-centered basis sets, is designed to scale well up to large systems (1,000s of atoms) and on massively parallel computer architectures. Examples given touch on the conformational problem for large peptides including spectroscopic applications and electronic materials - in particular, the stability and electronic structure of large nanostructured interfaces (epitaxial graphene on SiC).

Materials and nanostructures, the all-electron way: FHI-aims

246th National Meeting (2013)

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