Accurate description of van der Waals complexes by density functional theory including empirical corrections

By Stefan Grimme. Journal of Computational Chemistry, 2004

4,635 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/e32ae40076bca0ec980ad266d021ed60109dbd8a

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Alexandre Tkatchenko
2. T. Bereau
3. O. A. von Lilienfeld
4. Takashi Taniguchi
5. T. Thonhauser
6. Kenji Watanabe
7. Eduardo V. Ludeña
8. Eugene S. Kryachko

In Physical and Theoretical Chemistry

1. Alexandre Tkatchenko
2. Yuri Alexeev
3. Michael P. Mazanetz
4. Osamu Ichihara
5. Spencer A. Wells
6. Pablo Rodriguez-Lopez
7. Shun Mao
8. Kaustav Banerjee

Citations in the corpus

• Recent Advances in Two-Dimensional Materials beyond Graphene. (2015, methodology): “, Lennard-Jones type potentials) based on molecular C6 coefficients).(39) 42,52 These methods have identifiedanumber of suitable substrates for the growth of 2D materials that allow for better control of material properties.”
• Growth of Epitaxial Graphene: Theory and Experiment (2014, methodology): “A number of approaches is now available: (i) A semi-empirical DFT-D method due to Grimme [178, 179, 180] in which a pair-wise force-field expression proportional to CAB6 /R6 (where R is the distance between atoms A and B and CAB6 a fitting parameter) is added to the DFT energy for all atomic pairs t”
• Recent developments in libxc - A comprehensive library of functionals for density functional theory (2018, methodology): “However, libxc does provide the parameters for VV10-type [28] dispersion corrections used in several recently published functionals [18–20], and we plan to support Grimmetype empirical dispersion corrections [26,27] in a near future.”