LIBMBD MBD A: Difference between revisions

Revision as of 16:27, 7 February 2024

LIBMBD_MBD_A = [real]
Default: LIBMBD_MBD_A = 6.0

Description: LIBMBD_MBD_A sets the value of the damping parameter $a$ in one of the many-body methods as implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3].

LIBMBD_MBD_A allows to choose the value of the damping parameter $a$ in one of the many-body methods as implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3]. The value is internally passed to the libMBD input mbd_a described at the page ^[4].

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).

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

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[2]

[3]

[4]

@@ Line 2: / Line 2: @@
 {{TAGDEF|LIBMBD_MBD_A|[real]|6.0}}
-Description: {{TAG|LIBMBD_MBD_A}} 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_MBD_A}} sets the value of the damping parameter <math>a</math> in one of 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}}.
 ----
-{{TAG|LIBMBD_MBD_A}} 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_TS_SR}} is similar to the {{TAG|VDW_SR}} tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
+{{TAG|LIBMBD_MBD_A}} allows to choose the value of the damping parameter <math>a</math> in one of 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}}.
-{{NB|mind| {{TAG|LIBMBD_TS_SR}} can be set only if {{TAG|LIBMBD_XC}}{{=}}none.}}
 {{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]].
@@ Line 11: / Line 10: @@
 == Related tags and articles ==
 {{TAG|LIBMBD_METHOD}},
-{{TAG|LIBMBD_XC}},
+[[Many-body dispersion energy|Many-body dispersion energy]]
-{{TAG|LIBMBD_TS_D}},
-[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]]
 {{sc|LIBMBD_MBD_A|Examples|Examples that use this tag}}