Phys. Rev. Lett. 101, 183005 (2008) [4 pages]Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation EnergyReceived 22 July 2008; published 29 October 2008 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. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.101.183005
DOI:
10.1103/PhysRevLett.101.183005
PACS:
71.15.Nc, 31.15.bw, 71.15.Mb
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