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• W3211577325 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 relaxation, and how strong this perturbation may be to still obtain convergent numbers. This work provides numerical evidence that this expansion converges and recovers the self-consistent energy of Hartree-Fock calculations. The convergence radius of this expansion is quantified for dimer examples and systematically evaluated for different basis sets, allowing for estimates of the chemical space that can be covered by perturbing one reference calculation alone. Besides electronic energy, convergence is shown for density matrix elements, molecular orbital energies, and density profiles, even for large changes in electronic structure, e.g., transforming He3 into H6. Subsequently, mixed alchemical and spatial derivatives are used to relax H2 from the electronic structure of He alone, highlighting a path to spatially relaxed quantum alchemy. Finally, the underlying code that allows for arbitrarily accurate evaluation of restricted Hartree-Fock energies and arbitrary order derivatives is made available to support future method development." @default.
• W3211577325 created "2021-11-22" @default.
• W3211577325 creator A5065581694 @default.
• W3211577325 date "2021-12-08" @default.
• W3211577325 modified "2023-09-27" @default.
• W3211577325 title "Arbitrarily accurate quantum alchemy" @default.
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• W3211577325 doi "https://doi.org/10.1063/5.0073941" @default.
• W3211577325 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34911321" @default.
• W3211577325 hasPublicationYear "2021" @default.
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