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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)
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