LIBMBD VDW PARAMS KIND: Difference between revisions

Latest revision as of 13:57, 19 March 2024

Default: LIBMBD_VDW_PARAMS_KIND=ts (default in libMBD)

Description: LIBMBD_VDW_PARAMS_KIND sets the type of free-atom van der Waals parameters that 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 set of van der Waals parameters from either the original Tkatchenko-Scheffler method^[4] (LIBMBD_VDW_PARAMS_KIND=ts) or its variant that was designed to be more accurate for systems with surface^[5] (LIBMBD_VDW_PARAMS_KIND=tssurf). The value is internally passed to the libMBD input vdw_params_kind described at the page ^[6]. 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.6.4.3 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).

[ruiz:prb:2016-5] V. G. Ruiz, W. Liu, and A. Tkatchenko, Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces, Phys. Rev. B 93, 035118 (2016)

[libmbd_input-6] ttps://libmbd.github.io/type/mbd_input_t.html

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@@ Line 1: / Line 1: @@
 {{DISPLAYTITLE:LIBMBD_VDW_PARAMS_KIND}}
-{{TAGDEF|LIBMBD_VDW_PARAMS_KIND|[real]|value that was determined for the exchange-correlation functional set with {{TAG|LIBMBD_XC}}}}
+{{TAGDEF|LIBMBD_VDW_PARAMS_KIND|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}}.
+Default: {{TAG|LIBMBD_VDW_PARAMS_KIND}}=ts (default in libMBD)
+Description: {{TAG|LIBMBD_VDW_PARAMS_KIND}} sets the type of free-atom van der Waals parameters that are used for the methods implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
 ----
-{{TAG|LIBMBD_VDW_PARAMS_KIND}} allows to choose 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}}. The value is internally passed to the libMBD input '''ts_sr''' described at the page {{cite|libmbd_input}}. {{TAG|LIBMBD_VDW_PARAMS_KIND}} is similar to the {{TAG|LTSSURF}} tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
+{{TAG|LIBMBD_VDW_PARAMS_KIND}} allows to choose the set of van der Waals parameters from either the original Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} ({{TAG|LIBMBD_VDW_PARAMS_KIND}}=ts) or its variant that was designed to be more accurate for systems with surface{{cite|ruiz:prb:2016}} ({{TAG|LIBMBD_VDW_PARAMS_KIND}}=tssurf). The value is internally passed to the libMBD input '''vdw_params_kind''' described at the page {{cite|libmbd_input}}. {{TAG|LIBMBD_VDW_PARAMS_KIND}} is similar to the {{TAG|LTSSURF}} tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
-{{NB|mind| {{TAG|LIBMBD_TS_SR}} can be set only if {{TAG|LIBMBD_XC}}{{=}}none.}}
+{{NB|important| This feature is available from VASP.6.4.3 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
-{{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
 libMBD is a separate library package that has to be downloaded{{cite|libmbd_2}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DLIBMBD|precompiler options]] and [[Makefile.include#LIBMBD_.28optional.29|links to the libraries]].
 == Related tags and articles ==
 {{TAG|LIBMBD_METHOD}},
-{{TAG|LIBMBD_XC}},
+[[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}}
@@ Line 20: / Line 21: @@
 ----
-<!--[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]-->
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]