Difference between revisions of "Van der Waals corrections"
Miguel Caro (talk | contribs) (Created page with "Van der Waals corrections or dispersion corrections usually refer to the corrections to the mean-field energy and forces predicted by density functional theory (DF...") |
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| − | [[Van der Waals corrections]] or | + | [[Van der Waals corrections]] or '''dispersion corrections''' usually refer to the corrections to the mean-field energy and forces predicted by [[density functional theory]] (DFT), which usually lack long-range interactions due to dynamical fluctuations in the charge distributions. In '''TurboGAP''', these interactions can be accounted for via either of two general methods. The simplest one is by adding a fixed tabulated pair-wise interaction between atomic species which does not depend on the local atomic environments; this is done via a [[core potential]] and will not be covered in this page. The second method relies on using a preexisting approach to adding ''van der Waals corrections'', and is invoked via the <code>[[vdw_type]]</code> keyword. Below you will find the different vdW correction methods currently available in '''TurboGAP'''. |
== Tkatchenko-Scheffler method == | == Tkatchenko-Scheffler method == | ||
Latest revision as of 06:10, 27 July 2021
Van der Waals corrections or dispersion corrections usually refer to the corrections to the mean-field energy and forces predicted by density functional theory (DFT), which usually lack long-range interactions due to dynamical fluctuations in the charge distributions. In TurboGAP, these interactions can be accounted for via either of two general methods. The simplest one is by adding a fixed tabulated pair-wise interaction between atomic species which does not depend on the local atomic environments; this is done via a core potential and will not be covered in this page. The second method relies on using a preexisting approach to adding van der Waals corrections, and is invoked via the vdw_type keyword. Below you will find the different vdW correction methods currently available in TurboGAP.
Tkatchenko-Scheffler method
WARNING: section currently under construction
Relevant input file tags: vdw_type; vdw_rcut; vdw_sr; vdw_d; vdw_c6_ref; vdw_r0_ref; vdw_alpha0_ref.
