Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4928645
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We employ Hartree-Fock, second-order Moller-Plesset perturbation, coupled cluster singles and doubles (CCSD) as well as CCSD plus perturbative triples (CCSD(T)) theory to study the pressure induced transition from the rocksalt to the cesium chloride crystal structure in LiH. We show that the calculated transition pressure converges rapidly in this series of increasingly accurate many-electron wave function based theories. Using CCSD(T) theory, we predict a transition pressure for the structural phase transition in the LiH crystal of 340 GPa. Furthermore, we investigate the potential energy surface for this transition in the parameter space of the Buerger path. (C) 2015 AIP Publishing LLC.
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