Density functional theory with London dispersion corrections

TLDR

Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are reviewed, highlighting the importance of dispersion energy in intramolecular cases such as conformational problems and thermochemistry. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments, recommending asymptotically correct van der Waals density functional and DFT‑D approaches that can be used with standard or slightly modified short‑range exchange–correlation functionals. © 2011 John Wiley & Sons, Ltd., WIREs Comput Mol Sci 2011 1 211‑228 DOI: 10.1002/wcms.30.

Abstract

Abstract Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are reviewed. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments. The recommended approaches (van der Waals density functional and DFT‐D) are asymptotically correct and can be used in combination with standard or slightly modified (short‐range) exchange–correlation functionals. The importance of the dispersion energy in intramolecular cases (conformational problems and thermochemistry) is highlighted. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 211‐228 DOI: 10.1002/wcms.30 This article is categorized under: Electronic Structure Theory > Density Functional Theory