LIBMBD_METHOD
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).