van der Waals forces in density functional theory: a review of the vdW-DF method
نویسندگان
چکیده
منابع مشابه
van der Waals forces in density functional theory: a review of the vdW-DF method.
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 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 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...
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متن کاملPerspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals, and many other systems. However, an accurate description of dispersion is highly challenging, with the most widely used electronic structure technique, density functional theory (DFT), failing to describe them with standard approximations. Therefore, applications of DF...
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ژورنال
عنوان ژورنال: Reports on Progress in Physics
سال: 2015
ISSN: 0034-4885,1361-6633
DOI: 10.1088/0034-4885/78/6/066501