Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
نویسندگان
چکیده
منابع مشابه
Improved description of soft layered materials with van der Waals density functional theory.
The accurate description of van der Waals forces within density functional theory is currently one of the most active areas of research in computational physics and chemistry. Here we report results on the structural and energetic properties of graphite and hexagonal boron nitride, two layered materials where interlayer binding is dominated by van der Waals forces. Results from several density ...
متن کاملVan der Waals density functional for layered structures.
To understand sparse systems, we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [Phys. Rev. B 62, 6997 (2000)]] of density-functional theory (DFT) is applied here to the layered systems graphite, boron nitride, and molybdenum sulfide to compute bond lengths, binding energies, and compr...
متن کاملvan der Waals interactions in density-functional theory.
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique. With respect to the recently developed DFT/vdW-WF2 method, also based on Wannier Functions, the new approach is more general, being no longer restricted to the case of w...
متن کاملvan der Waals forces in density functional theory :
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to i...
متن کاملVan der Waals Density Functional Theory with Applications
The details of a density functional that includes van der Waals (vdW) interactions are presented. In particular we give some key steps of the transition from a form for fully planar systems [Phys. Rev. B 62, 6997 (2000)] to a procedure for realistic layered compounds that have planar symmetry only on large distance scales, and which have strong covalent bonds within the layers. It is shown that...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2017
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c7cp00284j