Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …

cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Water is of the utmost importance for life and technology. However, a genuinely predictive
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …

We present a library of Gaussian basis sets that has been specifically optimized to perform
accurate molecular calculations based on density functional theory. It targets a wide range of …

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

The calculation of Hartree− Fock exchange (HFX) is computationally demanding for large
systems described with high-quality basis sets. In this work, we show that excellent …

In this work, we report the results of a series of density functional theory (DFT) based ab
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …

We investigate the accuracy provided by different treatments of the exchange and
correlation effects, in particular the London dispersion forces, on the properties of liquid …

We present herein a comprehensive density functional theory study toward assessing the
accuracy of two popular gradient-corrected exchange correlation functionals on the structure …