期刊
PHYSICAL REVIEW LETTERS
卷 101, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.183005
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资金
- Royal Society of New Zealand [07-MAU-016]
- Education NZ
- Massey University
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.
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