LIBMBD ALPHA: Difference between revisions
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Revision as of 11:30, 19 March 2024
LIBMBD_ALPHA = [real array]
Description: LIBMBD_ALPHA defines the free-atom polarizabilities (bohr) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_ALPHA allows to set values for the free-atom polarizabilities (bohr) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods[1][2][3]. For each atom listed in the POSCAR file, a value has to be provided. The values are internally passed to the first column of the libMBD input free_values described at the page [4].
| 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_C6AU, LIBMBD_R0AU, Tkatchenko-Scheffler, 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