Arbitrarily accurate quantum alchemy

Volume: 155, Issue: 22
Published: Dec 8, 2021
Abstract
Doping compounds can be considered a perturbation to the nuclear charges in a molecular Hamiltonian. Expansions of this perturbation in a Taylor series, i.e., quantum alchemy, have been used in the literature to assess millions of derivative compounds at once rather than enumerating them in costly quantum chemistry calculations. So far, it was unclear whether this series even converges for small molecules, whether it can be used for geometry...
Paper Details
Title
Arbitrarily accurate quantum alchemy
Published Date
Dec 8, 2021
Volume
155
Issue
22
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