The semilocal and hybrid functionals do not include the London dispersion forces. Therefore, they can not be applied reliably on systems where the London dispersion forces play an important role. To account more properly for the London dispersion forces in DFT, a correlation dispersion term can be added to the semilocal or hybrid functional. This leads to the so-called van der Waals functionals:
There are essentially two types of dispersion terms that have been proposed in the literature. The first type consists of a sum over the atom pairs -:
where are the dispersion coefficients, is the distance between atoms and and is a damping function. Many variants of such atom-pair corrections exist and the most popular of them are available in VASP (see list below).
The other type of dispersion correction is of the following type:
It requires a double spatial integration and is, therefore, of nonlocal. The kernel depends on the electronic density , its derivative , as well as on the distance . The nonlocal functionals are more expensive to calculate than semilocal functionals. However, they are efficiently implemented by using FFTs .
More details on the various van der Waals functionals that are available in VASP and how to use them can be found on the pages listed below.
- Atom-pairwise methods for van der Waals interactions: (selected with the IVDW tag):
- Methods from Grimme et al.:
- Methods from Tkatchenko, Scheffler et al.:
- DDsC dispersion correction
- Nonlocal vdW-DF functionals for van der Waals interactions: LUSE_VDW and IVDW_NL
- ↑ G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009).
- ↑ S. Grimme, J. Comput. Chem. 27, 1787 (2006).
- ↑ S. Grimme, J. Antony, S. Ehrlich, and S. Krieg, J. Chem. Phys. 132, 154104 (2010).
- ↑ S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32, 1456 (2011).
- ↑ A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
- ↑ T. Bučko, S. Lebègue, J. Hafner, and J. G. Ángyán, J. Chem. Theory Comput. 9, 4293 (2013)
- ↑ T. Bučko, S. Lebègue, J. G. Ángyán, and J. Hafner, J. Chem. Phys. 141, 034114 (2014).
- ↑ a b A. Tkatchenko, R. A. DiStasio, Jr., R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012).
- ↑ A. Ambrosetti, A. M. Reilly, and R. A. DiStasio Jr., J. Chem. Phys. 140, 018A508 (2014).
- ↑ T. Gould and T. Bučko, C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table, J. Chem. Theory Comput. 12, 3603 (2016).
- ↑ T. Gould, S. Lebègue, J. G. Ángyán, and T. Bučko, A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations, J. Chem. Theory Comput. 12, 5920 (2016).
- ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Phys. 134, 044117 (2011).
- ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. 7, 3567 (2011).
- ↑ H. Kim, J.-M. Choi, and W. A. Goddard, III, J. Phys. Chem. Lett. 3, 360 (2012).
Pages in category "Van der Waals functionals"
The following 40 pages are in this category, out of 40 total.