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

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials throughout chemistry, biology, physics, and materials science. These forces are quantum mechanical in origin and arise from electrostatic interactions between fluctuations in the electronic charge density. Here, we explore the conceptual and mathematical ingredients required for an exact treatment of vdW interactions, and present a systematic and unified framework for classifying the current first-principles vdW methods based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem (namely the Rutgers-Chalmers vdW-DF, Vydrov-Van…

• NS
  National Science Foundation

  Awards: 1120296, DMR-1120296, DE-AC02-05CH11231, DE-AC02-06CH11357
• UD
  U.S. Department of Energy

  Awards: -AC02-05CH11231, AC02-06CH11357, 05CH11231, AC02-05CH11231, DE-AC02, 06CH11357, DE-AC02-05CH11231, DE-AC02-06CH11357, DE-AC02-
• DF
  Deutsche Forschungsgemeinschaft

  Awards: DE-AC02-06CH11357, DE-AC02-05CH11231, SPP-1807
• OO
  Office of Science

  Awards: DE-AC02-06CH11357, AC02-05CH11231, -AC02-05CH11231, DE-AC02, 06CH11357, AC02-06CH11357
• CC
  Cornell Center for Materials Research

  Awards: 1120296, DMR-1120296
• MR
  Materials Research Science and Engineering Center, Harvard University

  Awards: DE-AC02-05CH11231, DMR-1120296
• DO
  Division of Materials Research

  Awards: DMR-1120296, DE-AC02-06CH11357, 1120296
• AN
  Argonne National Laboratory

  Awards: DE-AC02, DE-AC02-05CH11231, 06CH11357, AC02-06CH11357