LIBMBD VDW PARAMS KIND: Difference between revisions

Revision as of 11:11, 8 February 2024

Description: LIBMBD_VDW_PARAMS_KIND allows to select which free-atom van der Waals parameters are used for the methods implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3].

LIBMBD_VDW_PARAMS_KIND allows to choose the value of the scaling factor $s_R$ in the Tkatchenko-Scheffler method^[4] as implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3]. The value is internally passed to the libMBD input ts_sr described at the page ^[5]. LIBMBD_VDW_PARAMS_KIND is similar to the LTSSURF tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.

Important: This feature is available from VASP.6.5.0 onwards that needs to be compiled with -DLIBMBD.

libMBD is a separate library package that has to be downloaded^[2] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.

References

[libmbd_1-1] ttps://libmbd.github.io/

[libmbd_2-2] ttps://github.com/libmbd/libmbd

[hermann:jcp:2023-3] J. Hermann, M. Stöhr, S. Góger, S. Chaudhuri, B. Aradi, R. J. Maurer, and A. Tkatchenko, libMBD: A general-purpose package for scalable quantum many-body dispersion calculations, J. Chem. Phys. 159, 174802 (2023).

[tkatchenko:prl:09-4] A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).

[libmbd_input-5] ttps://libmbd.github.io/type/mbd_input_t.html

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 == Related tags and articles ==
 {{TAG|LIBMBD_METHOD}},
-[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]]
+[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]],
+[[Many-body dispersion energy|Many-body dispersion energy]]
 {{sc|LIBMBD_VDW_PARAMS_KIND|Examples|Examples that use this tag}}