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• W2034060782 startingPage "012029" @default.
• W2034060782 abstract "Calculations based upon the incremental approach, i.e. an expansion of the correlation energy in terms of one-body, two-body, and higher-order contributions from localized orbital groups, have been performed for metallic beryllium. We apply an embedding scheme which has been successfully applied recently to ground-state properties of magnesium and group 12 elements. This scheme forces localization in metallic-like model systems and allows for a gradual delocalization within the incremental approach. Quantum-chemical methods of the coupled-cluster and multi-reference configuration interaction type are used for evaluating individual increments. Results are given for the cohesive energy and lattice constants of beryllium, and it is shown that further development of the approach is needed for this difficult case." @default.
• W2034060782 created "2016-06-24" @default.
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• W2034060782 date "2008-06-01" @default.
• W2034060782 modified "2023-10-16" @default.
• W2034060782 title "Quantum-chemical approach to cohesive properties of metallic beryllium" @default.
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• W2034060782 doi "https://doi.org/10.1088/1742-6596/117/1/012029" @default.
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