A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations

Abstract

By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical cost. For non-ionic systems our method is comparable in accuracy to existing approaches. However, it offers substantial improvements in ionic solids, e.g. producing better polarizabilities by over 65% in some cases. It has particular benefits for two-dimensional transition metal dichalcogenides, and interactions of H${}_2$ with modified coronenes - ionic systems of nanotechnological interest. It thus offers an efficient improvement on existing approaches, valid for a wide range of systems.

References in corpus (4)

• Van der Waals bonding in layered compounds from advanced first-principles calculations
• Are we van der Waals ready?
• Accurate semilocal density functional for condensed matter physics and quantum chemistry
• How polarizabilities and $C_6$ coefficients actually vary with atomic volume

Cited by in corpus (2)

• Moiré pattern interlayer potentials in van der Waals materials from random-phase approximation calculations
• Casimir-Polder size consistency -- a constraint violated by some dispersion theories