LIBMBD VDW PARAMS KIND: Difference between revisions
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{{TAGDEF|LIBMBD_VDW_PARAMS_KIND|ts {{!}} tssurf}} | {{TAGDEF|LIBMBD_VDW_PARAMS_KIND|ts {{!}} tssurf}} | ||
Default: {{TAG|LIBMBD_VDW_PARAMS_KIND}}=ts | 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 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}}. | 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}}. | ||
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{{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. | {{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|important| This feature is available from VASP.6. | {{NB|important| This feature is available from VASP.6.4.3 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]]. | 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]]. | ||
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[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]] | |||
Latest revision as of 13:57, 19 March 2024
LIBMBD_VDW_PARAMS_KIND = ts | tssurf
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.
Related tags and articles
LIBMBD_METHOD, Tkatchenko-Scheffler method, Many-body dispersion energy
References
- ↑ https://libmbd.github.io/
- ↑ a b https://github.com/libmbd/libmbd
- ↑ 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).
- ↑ A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
- ↑ 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)
- ↑ https://libmbd.github.io/type/mbd_input_t.html