Density functional theory with London dispersion corrections

Citations Over TimeTop 1% of 2011 papers

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

Related Papers

• → Benchmarking the performance of time-dependent density functional methods(2012)336 cited
• → The densities produced by the density functional theory: Comparison to full configuration interaction(2008)38 cited
• → Combining Density Functional Theory and Green’s Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional(2017)10 cited
• → Assessment of the Van Voorhis-Scuseria exchange-correlation functional for predicting excitation energies using time-dependent density functional theory(2000)8 cited
• → An accurate total energy density functional(2007)4 cited