Rigorous Lower Bounds for the Ground State Energy of Molecules by Employing Necessary N-Representability Conditions.
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DOI: 10.1021/acs.jctc.0c00497
Abstract: Electronic structure calculations, in particular the computation of the ground state energy, lead to challenging problems in optimization. These problems are of enormous importance in quantum chemistry for calculations of properties of solids and molecules.… read more here.
Keywords: bounds ground; ground state; state energy; energy ... See more keywords