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Navraj Lalli
2025-05-02 13:52:17 +01:00
parent ad086f26a5
commit 37221c080b
3 changed files with 21 additions and 16 deletions
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23
doc/src/fix_qeq_rel_reaxff.rst
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@ -37,14 +37,14 @@ Examples
Description Description
""""""""""" """""""""""
This fix implements the QEqR method for charge equilibration, which
differs from the QEq charge equilibration method :ref:`(Rappe and
Goddard) <Rappe4>` only in how external electric fields are accounted
for. This fix therefore raises a warning when used without :doc:`fix
efield <fix_efield>` since :doc:`fix qeq/reaxff <fix_qeq_reaxff>` should
be used without an external electric field. Charges are computed with
.. versionadded:: 2Apr2025 .. versionadded:: 2Apr2025
This fix implements the QEqR method :ref:`(Lalli) <lalli2>` for charge
equilibration, which differs from the QEq charge equilibration method
:ref:`(Rappe and Goddard) <Rappe4>` only in how external electric fields
are accounted for. This fix therefore raises a warning when used without
:doc:`fix efield <fix_efield>` since :doc:`fix qeq/reaxff <fix_qeq_reaxff>`
should be used without an external electric field. Charges are computed with
the QEqR method by minimizing the electrostatic energy of the system in the QEqR method by minimizing the electrostatic energy of the system in
the same way as the QEq method but where the absolute electronegativity, the same way as the QEq method but where the absolute electronegativity,
:math:`\chi_i`, of each atom in the QEq method is replaced with an :math:`\chi_i`, of each atom in the QEq method is replaced with an
@ -61,8 +61,9 @@ external electric field and :math:`S_{ij}` is the overlap integral
between atoms :math:`i` and :math:`j`. This formulation is advantageous between atoms :math:`i` and :math:`j`. This formulation is advantageous
over the method used by :doc:`fix qeq/reaxff <fix_qeq_reaxff>` to over the method used by :doc:`fix qeq/reaxff <fix_qeq_reaxff>` to
account for an external electric field in that it permits periodic account for an external electric field in that it permits periodic
boundaries in the direction of an external electric field and in that it boundaries in the direction of an external electric field and in
does not worsen long-range charge transfer seen with QEq. that it does not worsen long-range charge transfer seen with
QEq. See :ref:`Lalli <lalli2>` for further details.
This fix is typically used in conjunction with the ReaxFF force field This fix is typically used in conjunction with the ReaxFF force field
model as implemented in the :doc:`pair_style reaxff <pair_reaxff>` model as implemented in the :doc:`pair_style reaxff <pair_reaxff>`
@ -184,6 +185,10 @@ scale = 1.0 and maxiter = 200
---------- ----------
.. _lalli2:
**(Lalli)** Lalli and Giusti, Journal of Chemical Physics, 162, 174311 (2025).
.. _Rappe4: .. _Rappe4:
**(Rappe)** Rappe and Goddard III, Journal of Physical Chemistry, 95, **(Rappe)** Rappe and Goddard III, Journal of Physical Chemistry, 95,

11
doc/src/fix_qtpie_reaxff.rst
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@ -59,8 +59,7 @@ and atom :math:`j`.
The effect of an external electric field can be incorporated into the QTPIE The effect of an external electric field can be incorporated into the QTPIE
method by modifying the absolute or effective electronegativities of each method by modifying the absolute or effective electronegativities of each
atom :ref:`(Chen) <qtpie-Chen>`. This fix models the effect of an external atom :ref:`(Chen) <qtpie-Chen>`. This fix models the effect of an external
electric field by using the effective electronegativity given in electric field by using the effective electronegativity :ref:`(Lalli) <lalli>`
:ref:`(Gergs) <Gergs>`:
.. math:: .. math::
\tilde{\chi}_{\mathrm{r}i} = \frac{\sum_{j=1}^{N} (\chi_i - \chi_j + \beta(\phi_i - \phi_j)) S_{ij}} \tilde{\chi}_{\mathrm{r}i} = \frac{\sum_{j=1}^{N} (\chi_i - \chi_j + \beta(\phi_i - \phi_j)) S_{ij}}
@ -68,7 +67,8 @@ electric field by using the effective electronegativity given in
where :math:`\beta` is a scaling factor and :math:`\phi_i` and :math:`\phi_j` where :math:`\beta` is a scaling factor and :math:`\phi_i` and :math:`\phi_j`
are the electric potentials at the positions of atoms :math:`i` and :math:`j` are the electric potentials at the positions of atoms :math:`i` and :math:`j`
due to the external electric field. due to the external electric field. Additional details regarding the
implementation and performance of this fix are provided in :ref:`Lalli <lalli>`.
This fix is typically used in conjunction with the ReaxFF force This fix is typically used in conjunction with the ReaxFF force
field model as implemented in the :doc:`pair_style reaxff <pair_reaxff>` field model as implemented in the :doc:`pair_style reaxff <pair_reaxff>`
@ -206,10 +206,9 @@ scale = 1.0 and maxiter = 200
**(Chen)** Chen, Jiahao. Theory and applications of fluctuating-charge models. **(Chen)** Chen, Jiahao. Theory and applications of fluctuating-charge models.
University of Illinois at Urbana-Champaign, 2009. University of Illinois at Urbana-Champaign, 2009.
.. _Gergs: .. _lalli:
**(Gergs)** Gergs, Dirkmann and Mussenbrock. **(Lalli)** Lalli and Giusti, Journal of Chemical Physics, 162, 174311 (2025).
Journal of Applied Physics 123.24 (2018).
.. _qeq-Aktulga2: .. _qeq-Aktulga2:

3
doc/utils/sphinx-config/false_positives.txt
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@ -1320,7 +1320,6 @@ Geocomputing
georg georg
Georg Georg
Geotechnica Geotechnica
Gergs
germain germain
Germann Germann
Germano Germano
@ -1348,6 +1347,7 @@ Gillan
Gingold Gingold
Gissinger Gissinger
github github
Giusti
gjf gjf
gjwagne gjwagne
gl gl
@ -1914,6 +1914,7 @@ Lachet
Lackmann Lackmann
Ladd Ladd
lagrangian lagrangian
Lalli
lambdai lambdai
LambdaLanczos LambdaLanczos
Lambrecht Lambrecht