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• W2079670102 abstract "Ground state properties of crystalline ice Ih are investigated by combining periodic Hartree-Fock calculations with a many-body expansion for the electron correlation energy using second-order many-body perturbation theory and coupled-cluster techniques. Very good agreement with experimental data can already be achieved by considering two-body correlation contributions up to the third coordination shell in crystalline ice. This hints at the possibility to accurately simulate ab initio water by using periodic Hartree-Fock calculations together with a parametrized two-body correlation potential." @default.
• W2079670102 created "2016-06-24" @default.
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• W2079670102 creator A5089094177 @default.
• W2079670102 date "2008-10-29" @default.
• W2079670102 modified "2023-10-02" @default.
• W2079670102 title "Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy" @default.
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• W2079670102 doi "https://doi.org/10.1103/physrevlett.101.183005" @default.
• W2079670102 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18999829" @default.
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