where the terms on the right-hand side represent the non-interacting kinetic energy of the electrons, the electrons-nuclei attraction energy, the classical Coulomb electron-electron repulsive energy, the exchange-correlation energy, and the nuclei-nuclei repulsion energy, respectively. The KS orbitals and the electronic density that are used to evaluate are obtained by solving self-consistently the KS equations
The only terms in and in the KS equations that are not known exactly are the exchange-correlation energy functional and potential . Therefore, the accuracy of the calculated properties depends strongly on the approximations used for and .
Several hundreds of approximations for the exchange and correlation have been proposed. They can be classified into families: the local density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, and hybrid. There is also the possibility to include van der Waals corrections or an on-site Coulomb repulsion using DFT+U on top of another functional. More details on the different types of approximations available in VASP and how to use them can be found in the pages and subcategories listed below.
- Semilocal functionals:
- Hybrids: LHFCALC, AEXX, HFSCREEN and list of hybrid functionals
- DFT+U: LDAU and LDAUTYPE
- 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
- ↑ P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
- ↑ W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
- ↑ https://www.tddft.org/programs/libxc/functionals/
- ↑ 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).
- ↑ E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme, J. Chem. Phys. 150, 154122 (2019).
- ↑ 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).
This category has the following 5 subcategories, out of 5 total.
Pages in category "Exchange-correlation functionals"
The following 97 pages are in this category, out of 97 total.