Chemical bonding without orbitals
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DOI: 10.1016/j.comptc.2018.10.004
Abstract: Abstract This work presents an implementation of the original orbital-free Hohenberg-Kohn density functional theory in a form that is able to predict chemical bonding in molecules. The method is completely parameter-free and does not require… read more here.
Keywords: density functional; chemical bonding; without orbitals; functional theory ... See more keywords