LIBMBD ALPHA: Difference between revisions
Created page with "{{DISPLAYTITLE:LIBMBD_ALPHA}} {{TAGDEF|LIBMBD_ALPHA|real (array)}} Description: {{TAG|LIBMBD_ALPHA}} sets 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}}. ---- {{TAG|LIBMBD_ALPHA}} 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-b..." |
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{{DISPLAYTITLE:LIBMBD_ALPHA}} | {{DISPLAYTITLE:LIBMBD_ALPHA}} | ||
{{TAGDEF|LIBMBD_ALPHA|real (array)}} | {{TAGDEF|LIBMBD_ALPHA|[real (array)]}} | ||
Description: {{TAG|LIBMBD_ALPHA}} | Description: {{TAG|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) for each atoms defined in the {{TAG|POSCAR}} file within the [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] and 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_ALPHA}} 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_ALPHA}} 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}}. | ||
Revision as of 12:55, 8 February 2024
LIBMBD_ALPHA = [real (array)]
Description: LIBMBD_ALPHA defines the free-atom polarizability [math]\displaystyle{ \alpha_{0} }[/math] (bohr[math]\displaystyle{ ^{3} }[/math]) for each atoms defined in the POSCAR file within the Tkatchenko-Scheffler and many-body methods as implemented in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_ALPHA allows to choose the value of the damping parameter [math]\displaystyle{ a }[/math] 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_a described at the page [4].
| Mind: LIBMBD_MBD_A 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, 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