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lammps/doc/src/pair_zhou.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style zhou command :h3
[Syntax:]
pair_style zhou cutoff s6 d :pre
cutoff = global cutoff (distance units)
s6 = global scaling factor of the exchange-correlation functional used (unitless)
d = damping scaling factor of Grimme's method (unitless) :ul
[Examples:]
pair_style zhou 12.0 0.75 20.0
pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 zhou 12.0 0.75 20.0 morse 5.5 :pre
pair_coeff 1 2 zhou 0.0 1.0 1.0 10.2847 2.361 :pre
[Description:]
Style {zhou} computes pairwise van der Waals (vdW) interactions using the
"(Grimme)"_#Grimme method implemented in the Many-Body Metal-Organic (MOMB)
force field described extensively in "(Fichthorn)"_#Fichthorn and
"(Zhou)"_#Zhou. This potential is widely used to correct for dispersion
in density functional theory calculations.
:c,image(Eqs/pair_zhou.jpg)
For the {zhou} pair style, the following coefficients must be defined for each
pair of atoms types via the "pair_coeff"_pair_coeff.html command as in the
examples above, or in the data file or restart files read by the
"read_data"_read_data.html as described below:
D0 (energy units)
alpha (1/distance units)
r0 (distance units)
C6 (energy*distance^6 units)
Rr (distance units) :ul
:line
:link(Grimme)
[(Grimme)] Grimme, J Comput Chem, 27(15), 1787-1799 (2006).
:link(Fichthorn)
[(Fichthorn)] Fichthorn, Balankura, Qi, CrystEngComm, 18(29), 5410-5417 (2016).
:link(Zhou)
[(Zhou)] Zhou, Saidi, Fichthorn, J Phys Chem C, 118(6), 3366-3374 (2014).
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