Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy

被引：74

作者：

Hermann, Andreas ^{[1
]}

Schwerdtfeger, Peter ^{[1
]}

机构：

[1] Massey Univ, New Zealand Inst Adv Study, Ctr Theoret Chem & Phys, N Shore City 0745, Auckland, New Zealand

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 101卷 / 18期

关键词：

D O I：

10.1103/PhysRevLett.101.183005

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

共 45 条

[1] COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY [J].