LIBMBD METHOD: Difference between revisions
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{{TAGDEF|LIBMBD_METHOD|[string]|mbd-rsscs (default in libMBD)}} | {{TAGDEF|LIBMBD_METHOD|[string]|mbd-rsscs (default in libMBD)}} | ||
Description: {{TAG|LIBMBD_METHOD}} selects one of the | Description: {{TAG|LIBMBD_METHOD}} selects one of the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | ||
---- | ---- | ||
{{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see '''method''' at the page {{cite|libmbd_input}}). | {{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see '''method''' at the page {{cite|libmbd_input}}). | ||
{{NB|important| This feature is available from VASP.6. | {{NB|mind| Note that the use of the mbd-nl method{{cite|hermann:prl:2020}} is currently not possible, since the associated atomic polarizabilities and semilocal functional are currently not implemented in VASP.}} | ||
{{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]]. | 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_XC}}, | |||
{{TAG|LIBMBD_TS_D}}, | |||
{{TAG|LIBMBD_TS_SR}}, | |||
{{TAG|LIBMBD_MBD_A}}, | |||
{{TAG|LIBMBD_MBD_BETA}}, | |||
{{TAG|LIBMBD_VDW_PARAMS_KIND}}, | |||
{{TAG|LIBMBD_ALPHA}}, | |||
{{TAG|LIBMBD_C6AU}}, | |||
{{TAG|LIBMBD_R0AU}}, | |||
{{TAG|LIBMBD_N_OMEGA_GRID}}, | |||
{{TAG|LIBMBD_K_GRID}}, | |||
{{TAG|LIBMBD_K_GRID_SHIFT}}, | |||
{{TAG|LIBMBD_PARALLEL_MODE}}, | |||
[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]], | |||
[[Many-body dispersion energy|Many-body dispersion energy]] | |||
{{sc|LIBMBD_METHOD|Examples|Examples that use this tag}} | {{sc|LIBMBD_METHOD|Examples|Examples that use this tag}} | ||
Latest revision as of 14:01, 19 March 2024
LIBMBD_METHOD = [string]
Default: LIBMBD_METHOD = mbd-rsscs (default in libMBD)
Description: LIBMBD_METHOD selects one of the methods available in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_METHOD can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see method at the page [4]).
| Mind: Note that the use of the mbd-nl method[5] is currently not possible, since the associated atomic polarizabilities and semilocal functional are currently not implemented in VASP. |
| 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.
Related tags and articles
LIBMBD_XC, LIBMBD_TS_D, LIBMBD_TS_SR, LIBMBD_MBD_A, LIBMBD_MBD_BETA, LIBMBD_VDW_PARAMS_KIND, LIBMBD_ALPHA, LIBMBD_C6AU, LIBMBD_R0AU, LIBMBD_N_OMEGA_GRID, LIBMBD_K_GRID, LIBMBD_K_GRID_SHIFT, LIBMBD_PARALLEL_MODE, Tkatchenko-Scheffler method, Many-body dispersion energy
References
- ↑ https://libmbd.github.io/
- ↑ a b https://github.com/libmbd/libmbd
- ↑ 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
- ↑ J. Hermann and A. Tkatchenko, Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals, Phys. Rev. Lett. 124, 146401 (2020).