We present a theory of van der Waals (vdW) atom-surface attraction in which the second order vdW energy is explicitly exhibited as a correlation/self-energy of atomic electrons generated by a dynamic, nonlocal image potential due to polarization of the electrons of the bounded metal-semiconductor surface system in the electrostatic limit. This formulation is applied to a metal/semiconductor pla...

The adsorption of alkanes in a protonated zeolite has been investigated at different levels of theory. At the lowest level we use density-functional theory (DFT) based on semi-local (gradient-corrected) functionals which account only for the interaction of the molecule with the acid site. To describe the van der Waals (vdW) interactions between the saturated molecule and the inner wall of the z...

Whereas the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of liquid water and ice. This insight was derived from ab initio computer simulations, which provide an unbiased description of water at the atomic level and...

Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, th...

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called "van der Waals (vdW) solids". We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge...

Maximum Likelihood (ML) optimization schemes are widely used for parameter inference. They maximize the likelihood of some experimentally observed data, with respect to the model parameters iteratively, following the gradient of the logarithm of the likelihood. Here, we employ a ML inference scheme to infer a generalizable, physics-based coarse-grained protein model (which includes Go̅-like bias...

van der Waals (vdW) heterojunctions composed of two-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibits novel physics phenomena that can power a range of electronic and photonic applications. Here, we present the first demonstration of an important building block in vdW solids: room temperature Esaki tunnel diodes. The Esaki diodes were realized in vd...

The accuracy of five recently proposed van der Waals (vdW) density functionals (optB86b, optB88, optPBE, revPBE, and rPW86), the semiempirical vdW method of Grimme (DFT-D2), and conventional local (LDA) and gradient-corrected (GGA-PBE) density functionals are assessed with respect to experimental enthalpies (ΔH) for CO2 adsorption in four prototypical metal organic frameworks (MOFs) containing ...