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Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure Theory

Curlee, Ben et al.
arXiv (All) · Papers
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chemical-physics
We implement the Becke weight for atom A ($w_A$) as the partitioning scheme needed for phase space electronic structure theory. We show that this ansatz can lead to very efficient electronic structure calculations at nonzero nuclear momentum ($P \ne 0$). We further show that using Becke weights lead
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