Density functional theory with London dispersion corrections

作者：Grimme Stefan^*

来源：Wiley Interdisciplinary Reviews: Computational Molecular Science , 2011, 1(2): 211-228.

DOI：10.1002/wcms.30

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.

• 出版日期2011-4