LIBMBD VDW PARAMS KIND: Difference between revisions
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{{DISPLAYTITLE:LIBMBD_VDW_PARAMS_KIND}} | {{DISPLAYTITLE:LIBMBD_VDW_PARAMS_KIND}} | ||
{{TAGDEF|LIBMBD_VDW_PARAMS_KIND|[ | {{TAGDEF|LIBMBD_VDW_PARAMS_KIND|[string]|ts {{!}} | tssurf}} | ||
Description: {{TAG|LIBMBD_TS_SR}} sets the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | Description: {{TAG|LIBMBD_TS_SR}} sets the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | ||
Revision as of 10:58, 8 February 2024
LIBMBD_VDW_PARAMS_KIND = [string]
Default: LIBMBD_VDW_PARAMS_KIND = ts |
Description: LIBMBD_TS_SR sets the value of the scaling factor in the Tkatchenko-Scheffler method[1] as implemented in the library libMBD of many-body dispersion methods[2][3][4].
LIBMBD_VDW_PARAMS_KIND allows to choose the value of the scaling factor in the Tkatchenko-Scheffler method[1] as implemented in the library libMBD of many-body dispersion methods[2][3][4]. 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.
| Mind: LIBMBD_TS_SR can be set only if LIBMBD_XC=none. |
| 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[3] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.
Related tags and articles
LIBMBD_METHOD, LIBMBD_XC, Tkatchenko-Scheffler method
References
- ↑ a b A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
- ↑ a b https://libmbd.github.io/
- ↑ a b c https://github.com/libmbd/libmbd
- ↑ a b 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).
- ↑ https://libmbd.github.io/type/mbd_input_t.html