Ground-state properties of crystalline ice from periodic hartree-fock calculations and a coupled-cluster-based many-body decomposition of the correlation energy.
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.
Hermann
Andreas
A
Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University (Auckland Campus), Private Bag 102904, North Shore City, 0745 Auckland, New Zealand. a.h.hermann@massey.ac.nz
Schwerdtfeger
Peter
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