correct docs related to adding explicit Coulomb interactions

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Axel Kohlmeyer
2025-04-25 14:15:01 -04:00
parent 734bc915e2
commit cab78b2c0d

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@ -50,16 +50,16 @@ Lennard-Jones (LJ) formulation is usually applied.
:math:`r_c` is the cutoff.
An additional parameter, :math:`\alpha`, has been introduced in order
to be able to recover the traditional Lennard-Jones 12-6 with a specific
choice of parameters. With :math:`R_m \equiv r_0 = \sigma \cdot 2^{1 / 6}`,
:math:`\alpha = 0`, :math:`\beta = 12` and :math:`\gamma = 6`
it is straightforward to prove that LJ 12-6 is obtained. Also, it can be
An additional parameter, :math:`\alpha`, has been introduced in order to
be able to recover the traditional Lennard-Jones 12-6 with a specific
choice of parameters. With :math:`R_m \equiv r_0 = \sigma \cdot 2^{1 /
6}`, :math:`\alpha = 0`, :math:`\beta = 12` and :math:`\gamma = 6` it is
straightforward to prove that LJ 12-6 is obtained. Also, it can be
verified that using :math:`\alpha= 4`, :math:`\beta= 8` and
:math:`\gamma = 6`, at the equilibrium distance, the first and second
derivatives of ILJ match those of LJ 12-6. The parameter :math:`R_m`
corresponds to the equilibrium distance and :math:`\epsilon` to the
well depth.
corresponds to the equilibrium distance and :math:`\epsilon` to the well
depth.
This potential provides some advantages with respect to the standard LJ
@ -67,28 +67,25 @@ potential, as explained in :ref:`(Pirani) <Pirani>`: it provides a more
realistic description of the long range behaviour and an attenuation of
the hardness of the repulsive wall.
This force field can be used for neutral-neutral (:math:`\gamma = 6`),
ion-neutral (:math:`\gamma = 4`) or ion-ion systems (:math:`\gamma = 1`).
Notice that this implementation does not include explicit electrostatic
interactions. If these are desired, this pair style should be used along
with a Coulomb pair style :doc:`pair_style coul/cut <pair_coul_cut>` and
optional long-range Coulombics, which can be done using the pair style
hybrid :doc:`pair_style hybrid <pair_hybrid>` and kspace
style :doc:`kspace_style <kspace_style>` commands.
ion-neutral (:math:`\gamma = 4`) or ion-ion systems (:math:`\gamma =
1`). Notice that this implementation does not include explicit
electrostatic interactions. If these are desired, this pair style
should be used along with a Coulomb pair style like
:doc:`pair styles coul/cut or coul/long <pair_coul>` by using
:doc:`pair style hybrid/overlay <pair_hybrid>` and a suitable
kspace style :doc:`<kspace_style>`, if needed.
As discussed in :ref:`(Pirani) <Pirani>`, analyses of a
variety of systems showed that :math:`\alpha= 4` generally works very well.
In some special cases (e.g. those involving very small multiple charged ions)
this factor may take a slightly different value. The parameter
As discussed in :ref:`(Pirani) <Pirani>`, analysis of a variety of
systems showed that :math:`\alpha= 4` generally works very well. In
some special cases (e.g. those involving very small multiple charged
ions) this factor may take a slightly different value. The parameter
:math:`\beta` codifies the hardness (polarizability) of the interacting
partners, and for neutral-neutral systems it usually ranges from 6 to 11.
Moreover, the modulation of :math:`\beta` can model additional interaction
effects, such as charge transfer in the perturbative limit, and can
mitigate the effect of some uncertainty in the data used to build up
the potential function.
partners, and for neutral-neutral systems it usually ranges from 6
to 11. Moreover, the modulation of :math:`\beta` can model additional
interaction effects, such as charge transfer in the perturbative limit,
and can mitigate the effect of some uncertainty in the data used to
build up the potential function.
The following coefficients must be defined for each pair of atoms
types via the :doc:`pair_coeff <pair_coeff>` command as in the examples