"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Commands_all.html)

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pair_style coul/shield command :h3

[Syntax:]

pair_style coul/shield cutoff tap_flag :pre

cutoff = global cutoff (distance units)
tap_flag = 0/1 to turn off/on the taper function :ul

[Examples:]

pair_style coul/shield 16.0 1
pair_coeff 1 2 0.70 :pre


[Description:]

Style {coul/shield} computes a Coulomb interaction for boron and
nitrogen atoms located in different layers of hexagonal boron
nitride. This potential is designed be used in combination with
the pair style "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html

NOTE: This potential is intended for electrostatic interactions between
two different layers of hexagonal boron nitride. Therefore, to avoid
interaction within the same layers, each layer should have a separate
molecule id and is recommended to use the "full" atom style, so that
charge and molecule ID information is included.

:c,image(Eqs/pair_coul_shield.jpg)

Where Tap(r_ij) is the taper function which provides a continuous cutoff
(up to third derivative) for inter-atomic separations larger than r_c
"(Leven1)"_#Leven3, "(Leven2)"_#Leven4 and "(Maaravi)"_#Maaravi1.
Here {lambda} is the shielding parameter that
eliminates the short-range singularity of the classical mono-polar
electrostatic interaction expression "(Maaravi)"_#Maaravi1.

The shielding parameter {lambda} (1/distance units) must be defined for
each pair of atom types via the "pair_coeff"_pair_coeff.html command as
in the example above, or in the data file or restart files read by the
"read_data"_read_data.html or "read_restart"_read_restart.html commands:

The global cutoff (r_c) specified in the pair_style command is used.

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[Mixing, shift, table, tail correction, restart, rRESPA info]:

This pair style does not support parameter mixing. Coefficients must
be given explicitly for each type of particle pairs.

The "pair_modify"_pair_modify.html {table} option is not relevant
for this pair style.

This pair style does not support the "pair_modify"_pair_modify.html
{tail} option for adding long-range tail corrections to energy and
pressure.

This pair style can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command.  It does not support the
{inner}, {middle}, {outer} keywords.

[Restrictions:]

This style is part of the USER-MISC package.  It is only enabled if
LAMMPS was built with that package.  See the "Build
package"_Build_package.html doc page for more info.

[Related commands:]

"pair_coeff"_pair_coeff.html
"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html

[Default:] tap_flag = 1

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:link(Leven3)
[(Leven1)] I. Leven, I. Azuri, L. Kronik and O. Hod, J. Chem. Phys. 140, 104106 (2014).

:link(Leven4)
[(Leven2)] I. Leven et al, J. Chem.Theory Comput. 12, 2896-905 (2016).

:link(Maaravi1)
[(Maaravi)] T. Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017).
