Energetics of H$_{2}$ clusters from density functional and coupled cluster theories
Accepted version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Abstract
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from Kohn-Sham density functional theory (DFT) calculations at pressures of 150, 250, and 350 GPa, which are within the pressure range in which phases II, III, and IV are found to be stable. The calculated deviations in the DFT energies from the coupled-cluster data are reported for different functionals, and optimized functionals are generated which provide reduced errors. We give recommendations for semilocal and hybrid density functionals that are expected to provide an accurate description of hydrogen at high pressures.
Description
Keywords
Journal Title
Conference Name
Journal ISSN
2469-9969
Volume Title
Publisher
Publisher DOI
Sponsorship
Engineering and Physical Sciences Research Council (EP/P022596/1)
Engineering and Physical Sciences Research Council (EP/F032773/1)