First-Principle Description of Correlation Effects in Layered Materials

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  • 10 October 2005
Abstract
We present a first-principle description of anisotropic materials characterized by having both weak (dispersion-like) and strong covalent bonds. We apply this scheme based on the Adiabatic--Connection Fluctuation--Dissipation Theorem (ACFDT) to hexagonal boron nitride. In-plane and out of plane bonding as well as vibrational dynamics are properly described both at equilibrium and when the layers are pulled apart. This formalism allows to ping-down the deficiencies of common exchange-correlation functionals and provides insight towards the inclusion of dispersion interaction into the correlation functional.

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