LIBMBD MBD BETA: Difference between revisions
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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}}. | 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}}. | ||
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{{TAG|LIBMBD_MBD_BETA}} allows | {{TAG|LIBMBD_MBD_BETA}} allows choosing 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|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.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}} | ||
Revision as of 11:16, 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 (usually denoted ) in the many-body methods as implemented in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_MBD_BETA allows choosing the value of the damping parameter 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.6.5.0 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.
Related tags and articles
LIBMBD_METHOD, LIBMBD_XC, LIBMBD_MBD_A, Many-body dispersion energy
References
- ↑ a b https://libmbd.github.io/
- ↑ a b c https://github.com/libmbd/libmbd
- ↑ a b 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).
- ↑ https://libmbd.github.io/type/mbd_input_t.html