Add self-citation

doc/src/fix_qeq_rel_reaxff.rst

@@ -37,14 +37,14 @@ Examples
 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
+
+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 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
@@ -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
 over the method used by :doc:`fix qeq/reaxff <fix_qeq_reaxff>` to
 account for an external electric field in that it permits periodic
-boundaries in the direction of an external electric field and in that it
-does not worsen long-range charge transfer seen with QEq.
+boundaries in the direction of an external electric field and in
+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
 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:
 
 **(Rappe)** Rappe and Goddard III, Journal of Physical Chemistry, 95,

doc/src/fix_qtpie_reaxff.rst

@@ -59,8 +59,7 @@ and atom :math:`j`.
 The effect of an external electric field can be incorporated into the QTPIE
 method by modifying the absolute or effective electronegativities of each
 atom :ref:`(Chen) <qtpie-Chen>`. This fix models the effect of an external
-electric field by using the effective electronegativity given in
-:ref:`(Gergs) <Gergs>`:
+electric field by using the effective electronegativity :ref:`(Lalli) <lalli>`
 
 .. math::
    \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`
 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
 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.
 University of Illinois at Urbana-Champaign, 2009.
 
-.. _Gergs:
+.. _lalli:
 
-**(Gergs)** Gergs, Dirkmann and Mussenbrock.
-Journal of Applied Physics 123.24 (2018).
+**(Lalli)** Lalli and Giusti, Journal of Chemical Physics, 162, 174311 (2025).
 
 .. _qeq-Aktulga2:
 

doc/utils/sphinx-config/false_positives.txt

@@ -1320,7 +1320,6 @@ Geocomputing
 georg
 Georg
 Geotechnica
-Gergs
 germain
 Germann
 Germano
@@ -1348,6 +1347,7 @@ Gillan
 Gingold
 Gissinger
 github
+Giusti
 gjf
 gjwagne
 gl
@@ -1914,6 +1914,7 @@ Lachet
 Lackmann
 Ladd
 lagrangian
+Lalli
 lambdai
 LambdaLanczos
 Lambrecht