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Electronic structure theory today covers virtually all aspects of condensed
matter theory - from light-element molecules to heavy-element periodic
solids, structural, electronic and vibrational ground state and excited
states, etc. From a computational point of view, one would like to have all
these properties accessible within the same, computationally efficient and
accurate framework. We here describe the Fritz Haber Institute ab initio
molecular simulations (FHI-aims) package [1] for all-electron simulations of
molecules and solids, using numeric atom-centered orbitals as the
quantum-mechanical basis set. The primary production method is density
functional theory (LDA, GGA), with a strong development focus on
approaches "beyond DFT" (Hartree-Fock, hybrid functionals, MP2, RPA, or GW
for electronic spectroscopic properties). FHI-aims performs efficiently for
systems up to thousands of atoms, and also on massively parallel platforms
with possibly thousands of CPUs (e.g., BlueGene). The presentation touches on
three sets of physical results: (i) the first-principles
prediction of the secondary structure and dynamical properties of a class
of "benchmark" polyalanine biomolecules, (ii) a direct density functional
theory assessment of surface structure [the large-scale reconstructions of
Au(100) and Pt(100)] surfaces, and (iii) paths "beyond DFT" for specific
surface problems [e.g., CO/Cu(111)].
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