Commit 43f27250 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417

parents dcede304 c5d561a3
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\documentclass[12pt,fleqn]{article}
\usepackage{amsmath}
\thispagestyle{empty}

\begin{document}

\setlength{\jot}{2ex}
\begin{gather*}
  E = D_0 [\exp^{-2 \alpha (r-r_0)} - 2\exp^{-\alpha (r-r_0)}] - s_6 \frac{C_6}{r^6} f_{damp}(r,R_r) \\
  f_{damp}(r,R_r) = \frac{1}{1 + \exp^{-d(r/R_r - 1)}}
\end{gather*}

\end{document}
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@@ -1061,7 +1061,8 @@ package"_Section_start.html#start_3.
"table/rx"_pair_table_rx.html,
"tersoff/table (o)"_pair_tersoff.html,
"thole"_pair_thole.html,
"tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c)
"tip4p/long/soft (o)"_pair_lj_soft.html,
"zhou"_pair_zhou.html :tb(c=4,ea=c)

:line

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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@@ -101,5 +101,6 @@ Pair Styles :h1
   pair_yukawa_colloid
   pair_zbl
   pair_zero
   pair_zhou

END_RST -->
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