A coupled cluster and Møller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal
- Author(s)
- Andreas Grüneis
- Abstract
We employ Hartree-Fock, second-order Møller-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.
- Organisation(s)
- Computational Materials Physics
- Journal
- Journal of Chemical Physics
- Volume
- 143
- No. of pages
- 6
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4928645
- Publication date
- 09-2015
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Physics and Astronomy(all), Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/a-coupled-cluster-and-moellerplesset-perturbation-theory-study-of-the-pressure-induced-phase-transition-in-the-lih-crystal(c64e653e-fdbb-4c3b-892c-c71b2961cef0).html