Accurate and Efficient Method for Many-Body van der Waals Interactions

An efficient method is developed for the microscopic description of the frequency-dependent polarizability of finite-gap molecules and solids. This is achieved by combining the Tkatchenko-Scheffler van der Waals (vdW) method [Phys. Rev. Lett. 102, 073005 (2009)] with the self-consistent screening equation of classical electrodynamics. This leads to a seamless description of polarization and depolarization for the polarizability tensor of molecules and solids. The screened long-range many-body vdW energy is obtained from the solution of the Schrödinger equation for a system of coupled oscillators. We show that the screening and the many-body vdW energy play a significant role even for rather small molecules,…

• NS
  National Science Foundation

  Awards: 0956500, CHE-0956500
• UD
  U.S. Department of Energy

  Awards: DE-FG02-05ER46201, FG02-05ER46201, DE-FG02-, DE-FG02
• AV
  Alexander von Humboldt-Stiftung
• DO
  Division of Chemistry