• 文献标题:   Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems
  • 文献类型:   Article
  • 作  者:   PARTOVIAZAR P, KUHNE TD
  • 作者关键词:   density functional theory, graphene, van der waals force, wannier function, water
  • 出版物名称:   PHYSICA STATUS SOLIDI BBASIC SOLID STATE PHYSICS
  • ISSN:   0370-1972 EI 1521-3951
  • 通讯作者地址:   Univ Paderborn
  • 被引频次:   3
  • DOI:   10.1002/pssb.201552236
  • 出版年:   2016

▎ 摘  要

We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional level of theory to periodic systems. The eventual approach is based on a combination of maximally localized Wannier functions with the quantum harmonic oscillator-model. Applying this scheme to study London dispersion forces between graphene and water layers, we find that collective many-body effects beyond simple pair-wise additive interactions are essential to accurately describe van der Waals forces.