How are nuclear quantum fluctuations affecting the properties of dense hydrogen
approaching metallization? We report here Raman spectroscopy and synchrotron infrared …

We introduce a straightforward Gaussian process regression (GPR) model for the transition
structure factor of metal periodic coupled cluster singles and doubles (CCSD) calculations …

Density functional theory is the workhorse of materials simulations. Unfortunately, the quality
of results often varies depending on the specific choice of the exchange-correlation …

We calculate binding energies of four molecular solids using the Hartree–Fock (HF) and
second-order Møller–Plesset perturbation theory (MP2). We obtain the energies within many …

Hydrogen, the simplest and most abundant element of the universe, has proven to be an
enigma for high pressure physics. Its predicted metallization and superconductivity under …

Atoms in molecules are bound by strong covalent bonds. In contrast, molecules are held
together by weak (eg, van der Waals) bonds in the condensed state, which determine their …