Andreas W. Götz

TL;DR: It is shown that the conventional approach where atomic energies are computed using only the noninteracting part of the kinetic energy might be in error by hundreds of kJ/mol.

TL;DR: The results lead to the conclusion that none of the tested approximate kinetic-energy functionals performs well enough to describe the bond between the noble gas and gold adequately, contributing to the growing evidence that the current procedure to obtain approximation kinetic- energy functionals by reparametrizing functionals obtained via the "conjointness" hypothesis is insufficient.

TL;DR: A new set of i-TTM potential energy functions describing the interactions between alkali metal ions and water molecules is reported, derived from fits to CCSD(T) reference energies and compatible with the MB-pol many-body potential, which has been shown to accurately predict the properties of water from the gas to the condensed phase.

TL;DR: It is shown that with suitable parameters, based on force convergence tests, the AdBF QM/MM scheme can provide an accurate approximation of the structure in the dynamical QM region matching the corresponding fully QM simulations, as well as reproducing the correct energetics in all cases.

TL;DR: In this article, the authors demonstrate that the local structure of liquid water at room temperature is determined by a delicate balance between two-body and three-body energies, which is further modulated by higher-order many-body effects.