LIBMBD MBD BETA: Difference between revisions

Latest revision as of 13:58, 19 March 2024

LIBMBD_MBD_BETA = [real]
Default: LIBMBD_MBD_BETA = value that was determined for the exchange-correlation functional set with LIBMBD_XC

Description: LIBMBD_MBD_BETA sets the value of the scaling factor $\beta$ (usually denoted $s_R$ ) in the many-body methods as implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3].

LIBMBD_MBD_BETA allows to choose the value of the damping parameter $\beta$ in 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_beta described at the page ^[4]. LIBMBD_MBD_BETA is the same as the VDW_SR tag that is used for the VASP implementation of the many-body methods.

Mind: LIBMBD_MBD_BETA can be set only if LIBMBD_XC=none.

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

[1]

[2]

[3]

[4]

@@ Line 2: / Line 2: @@
 {{TAGDEF|LIBMBD_MBD_BETA|[real]|value that was determined for the exchange-correlation functional set with {{TAG|LIBMBD_XC}}}}
-Description: {{TAG|LIBMBD_MBD_BETA}} sets the value of the scaling factor <math>\beta</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}}.
+Description: {{TAG|LIBMBD_MBD_BETA}} sets the value of the scaling factor <math>\beta</math> (usually denoted <math>s_R</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}}.
 ----
-{{TAG|LIBMBD_MBD_BETA}} 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_MBD_BETA}} is the same as the {{TAG|VDW_SR}} tag that is used for the VASP implementation of the many-body methods.
+{{TAG|LIBMBD_MBD_BETA}} allows to choose the value of the damping parameter <math>\beta</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_beta''' described at the page {{cite|libmbd_input}}. {{TAG|LIBMBD_MBD_BETA}} is the same as the {{TAG|VDW_SR}} tag that is used for the VASP implementation of the many-body methods.
 {{NB|mind| {{TAG|LIBMBD_MBD_BETA}} 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]].}}
+{{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]].
 == Related tags and articles ==
 {{TAG|LIBMBD_METHOD}},
+{{TAG|LIBMBD_XC}},
 {{TAG|LIBMBD_MBD_A}},
 [[Many-body dispersion energy|Many-body dispersion energy]]
@@ 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]]