Atomic-pair theorem for universal matrix representatives of molecules and atomic clusters in non-relativistic Born-Oppenheimer approximation
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DOI: 10.1063/1.5012528
Abstract: The mathematical underpinnings of a universal atomic-pair based approach to ab initio calculations of the electronic wave functions and energies of molecules and other atomic clusters are reported in non-relativistic Born-Oppenheimer approximation. The general approach… read more here.
Keywords: molecules atomic; born oppenheimer; atomic pair; atomic clusters ... See more keywords