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Updated: Jun 13, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Implementation and assessment of a simple nonlocal van der Waals density functional
Oleg A Vydrov1, Troy Van Voorhis
1Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA. vydrov@mit.edu
Abstract:
Recently we developed a nonlocal van der Waals density functional (VV09) that has a simple and well-behaved analytic form. In this article, we report a self-consistent implementation of VV09 with an atom-centered basis set. We compute binding energies for a diverse benchmark set and find that VV09 performs well in combination with Hartree-Fock exchange. We compare VV09 with its precursor, discuss likely sources of inaccuracies in both models, and identify some aspects of the methodology where further refinements are desirable.
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