LIBMBD XC: Difference between revisions

Revision as of 14:15, 7 February 2024

LIBMBD_XC = pbe
Default: LIBMBD_XC = pbe0

Default: The functional set by the GGA, METAGGA or XC tag

Description: LIBMBD_XC sets the exchange-correlation functional for the setting of damping parameters used in the methods available in the library libMBD of many-body dispersion methods^[1]^[2]^[3].

LIBMBD_XC allows to choose the exchange-correlation functional that determines which set of damping parameters is used in the methods available in the library libMBD of many-body dispersion methods. The value is internally passed to the libMBD input xc described at the page ^[4].

The

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.

Examples that use this tag

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_XC}}
-{{TAGDEF|LIBMBD_XC|[string]|The functional set by the {{TAG|GGA}}, {{TAG|METAGGA}} or {{TAG|XC}} tag}}
+{{TAGDEF|LIBMBD_XC|pbe|pbe0|hse|blyp|b3lyp|revpbe|am05|none}}
+Default: The functional set by the {{TAG|GGA}}, {{TAG|METAGGA}} or {{TAG|XC}} tag
 Description: {{TAG|LIBMBD_XC}} sets the exchange-correlation functional for the setting of damping parameters used in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.