<p>Materials design increasingly relies on
first-principles calculations for screening important candidates and for
understanding quantum mechanisms. Density functional theory (DFT) is by far the
most popular first-principles approach due to its efficiency and accuracy.
However, to accurately predict structures and thermodynamics, DFT must be
paired with a van der Waals (vdW) dispersion correction. Therefore, such
corrections have been the subject of intense scrutiny in recent years. Despite
significant successes in organic molecules, no existing model can adequately
cover the full range of common materials, from metals to ionic solids,
hampering the applications of DFT for modern problems such as battery design.
Here, we introduce a universally optimized vdW-corrected DFT method that
demonstrates an unbiased reliability for predicting molecular, layered, ionic,
metallic, and hybrid materials without incurring a large computational
overhead. We use our method to accurately predict the intercalation potentials
of layered electrode materials of a Li-ion battery system – a problem for which
the existing state-of-the-art methods fail. Thus, we envisage broad use of our
method in the design of chemo-physical processes of new materials.</p>
Interlayer dielectric function of a type-II van der Waals semiconductor: The
HfS2/PtS2
heterobilayer
