Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems
Partovi-Azar P, Kühne TD (2016)
Publication Type: Journal article
Publication year: 2016
Journal
Book Volume: 253
Pages Range: 308-313
Journal Issue: 2
Abstract
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.
Involved external institutions
Germany (DE)How to cite
APA:
Partovi-Azar, P., & Kühne, T.D. (2016). Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems. physica status solidi (b), 253(2), 308-313. https://doi.org/10.1002/pssb.201552236
MLA:
Partovi-Azar, Pouya, and Thomas D. Kühne. "Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems." physica status solidi (b) 253.2 (2016): 308-313.
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