Repository logo
 

Energetics of H$_{2}$ clusters from density functional and coupled cluster theories

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Trail, JR 
López Ríos, P 
Needs, RJ 

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

cond-mat.mtrl-sci, cond-mat.mtrl-sci, physics.chem-ph

Journal Title

Physical Review B - Condensed Matter and Materials Physics

Conference Name

Journal ISSN

2469-9950
2469-9969

Volume Title

95

Publisher

American Physical Society
Sponsorship
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/P022596/1)
Engineering and Physical Sciences Research Council (EP/F032773/1)
The authors acknowledge financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the U.K. [EP/J017639/1]. Computational resources were provided by the University of Cambridge High Performance Computing Service (http://www.hpc.cam.ac.uk).
Relationships
Is supplemented by: