LIBMBD ALPHA: Difference between revisions

Latest revision as of 13:59, 19 March 2024

Description: LIBMBD_ALPHA defines the free-atom polarizabilities $\alpha_{0}$ (bohr $^{3}$ ) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3].

LIBMBD_ALPHA allows to set values for the free-atom polarizabilities $\alpha_{0}$ (bohr $^{3}$ ) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3]. For each atom listed in the POSCAR file, a value has to be provided. The values are internally passed to the first column of the libMBD input free_values described at the page ^[4].

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).

[libmbd_input-4] ttps://libmbd.github.io/type/mbd_input_t.html

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@@ Line 1: / Line 1: @@
 {{DISPLAYTITLE:LIBMBD_ALPHA}}
-{{TAGDEF|LIBMBD_ALPHA|[real (array)]}}
+{{TAGDEF|LIBMBD_ALPHA|[real array]}}
-Description: {{TAG|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) for each atoms defined in the {{TAG|POSCAR}} file within the [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
+Description: {{TAG|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
 ----
-{{TAG|LIBMBD_ALPHA}} allows to choose the value of the damping parameter <math>a</math> in the many-body methods 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 '''mbd_a''' described at the page {{cite|libmbd_input}}.
+{{TAG|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. For each atom listed in the {{TAG|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite|libmbd_input}}.
-{{NB|mind| {{TAG|LIBMBD_MBD_A}} 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}},
-[[Many-body dispersion energy|Many-body dispersion energy]]
+{{TAG|LIBMBD_C6AU}},
+{{TAG|LIBMBD_R0AU}},
+[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]],
+[[Many-body dispersion energy]]
 {{sc|LIBMBD_ALPHA|Examples|Examples that use this tag}}
@@ Line 19: / 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]]