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• W2330445947 abstract "Accurate ionization potentials of the first-row transition-metal atoms are obtained via the initiator full configuration quantum Monte Carlo technique, performing a stochastic integration of the electronic Schrodinger equation in exponentially large Hilbert spaces, with a mean absolute error of $0.13text{ }text{ }mathrm{kcal}/mathrm{mol}$ (5 meV). This accuracy requires correlation of the $3p$ semicore electrons and in some cases the $3s$ manifold, along with extrapolation of the correlation energies to the complete-basis-set limit, and provides a new theoretical benchmark for the ionization potentials of these systems." @default.
• W2330445947 created "2016-06-24" @default.
• W2330445947 creator A5063276846 @default.
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• W2330445947 date "2015-01-21" @default.
• W2330445947 modified "2023-09-23" @default.
• W2330445947 title "Accurate<i>Ab Initio</i>Calculation of Ionization Potentials of the First-Row Transition Metals with the Configuration-Interaction Quantum Monte Carlo Technique" @default.
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• W2330445947 doi "https://doi.org/10.1103/physrevlett.114.033001" @default.
• W2330445947 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25658996" @default.
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