Current Understanding of Van der Waals Effects in Realistic Materials

Abstract

Van der Waals (vdW) interactions arise from correlated electronic fluctuations in matter and are therefore present in all materials. Our understanding of these relatively weak yet ubiquitous quantum mechanical interactions has improved significantly during the last decade. This understanding has been largely driven by the development of efficient methods that now enable the modeling of vdW interactions in many realistic materials of interest for fundamental scientific questions and technological applications. In this work, we briefly review the physics behind the currently available vdW methods, highlighting their applications to a wide variety of materials, ranging from molecular assemblies to solids with and without defects, nanostructures of varying size and dimensionality, as well as interfaces between inorganic and organic materials. The origin of collective vdW interactions in materials is discussed using the concept of topological dipole waves.We focus on the important observation that the full many-body treatment of vdW interactions becomes crucial in the investigation and characterization of materials with increasing complexity, especially when studying their response properties, including vibrational, mechanical, and optical phenomena. Despite significant recent advances, many challenges still remain in the development of accurate and efficient methods for treating vdW interactions that will be broadly applicable to the modeling of functional materials at all relevant length and time scales. * tkatchenko@fhi-berlin.mpg.de

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

“…By comparing eqs eqs 8 and 3, and using the relationships between Δϕ, Δn, E, and p, we arrive at (9) That is, the density response is the result of the divergence operator applied to both r and r′ of the nonlocal polarizability. We note that whereas α is a tensor, χ is only a scalar.…”

Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory

“…Non-covalent interactions, especially of the van der Waals type, have been nowadays recognized as fundamental ingredients of any correct and accurate description of complex materials [1][2][3][4][5][6][7][8][9]. In fact, even if the magnitude of non-covalent forces is typically much smaller than that of iono-covalent bonds, the ubiquity of such interactions makes them significant in large systems.…”

Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions

“…We show that these effects together can modify vdW interaction energies and forces, as well as molecular shapes deformed by vdW interactions, by orders of magnitude compared to previous treatments based on Casimir-Polder, nonretarded, or pairwise approximations, which are valid only at macroscopically large or atomic-scale separations or in dilute insulating media, respectively. DOI: 10.1103/PhysRevLett.118.266802 Van der Waals (vdW) interactions play an essential role in noncovalent phenomena throughout biology, chemistry, and condensed-matter physics [1][2][3]. It has long been known that vdW interactions among a system of polarizable atoms are not pairwise additive but instead strongly depend on geometric and material properties [2,4,5].…”

“…Van der Waals (vdW) interactions play an essential role in noncovalent phenomena throughout biology, chemistry, and condensed-matter physics [1][2][3]. It has long been known that vdW interactions among a system of polarizable atoms are not pairwise additive but instead strongly depend on geometric and material properties [2,4,5].…”