The hallmark of many nanomaterials is that the interlayer or interparticle distances are often close to the size of the particle itself. At these length scales, noncovalent (van der Waals) forces are paramount. They drive several phenomena with far reaching real world implications in batteries, fuel cells, carbon capture and many more. Originating from correlated electron fluctuations, they require an electronic structure solution. I will discuss efforts predicting molecular adsorption within nanopores and illuminating the atomic and magnetic structure of layered 2D materials. Emphasis will be on accurate first principles solutions for describing nanoscale materials properties derived from van der Waals interactions. I will demonstrate how the inclusion of these forces is essential to their fundamental understanding; thus, being crucial to the computational design of functional nanomaterials.
Supported by U.S. DOE, Office of Science, BES, Materials Science and Engineering Division through the Early Career Research Program using resources at NERSC.