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a r t i c l e i n f o a b s t r a c t Keywords: Ab initio molecular simulations Density-functional theory Atom-centered basis functions Hartree–Fock MP2 O(N) DFT GW self-energy We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and(More)
The central goal of this work is the development of the density functional program package TARJA that discretizes the Kohn-Sham-equations on a real-space grid with finite differences and solves the resulting system of linear equations within a multigrid method. The advantage of this real-space method is, that there is no necessity of periodic boundary(More)
Far-infrared vibrational spectroscopy by multiple photon dissociation has proven to be a very useful technique for the structural fingerprinting of small metal clusters. Contrary to previous studies on cationic V, Nb, and Ta clusters, measured vibrational spectra of small cationic cobalt clusters show a strong dependence on the number of adsorbed Ar probe(More)
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