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<div class="section" id="pair-style-eff-cut-command">
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<span id="index-0"></span><h1>pair_style eff/cut command<a class="headerlink" href="#pair-style-eff-cut-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style eff/cut cutoff keyword args ...
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</pre></div>
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</div>
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<ul class="simple">
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<li>cutoff = global cutoff for Coulombic interactions</li>
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<li>zero or more keyword/value pairs may be appended</li>
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</ul>
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<pre class="literal-block">
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keyword = <em>limit/eradius</em> or <em>pressure/evirials</em> or <em>ecp</em>
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<em>limit/eradius</em> args = none
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<em>pressure/evirials</em> args = none
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<em>ecp</em> args = type element type element ...
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<HR>
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<H3>pair_style eff/cut command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>pair_style eff/cut cutoff keyword args ...
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</PRE>
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<UL><LI>cutoff = global cutoff for Coulombic interactions
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<LI>zero or more keyword/value pairs may be appended
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<PRE>keyword = <I>limit/eradius</I> or <I>pressure/evirials</I> or <I>ecp</I>
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<I>limit/eradius</I> args = none
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<I>pressure/evirials</I> args = none
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<I>ecp</I> args = type element type element ...
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type = LAMMPS atom type (1 to Ntypes)
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element = element symbol (e.g. H, Si)
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</pre>
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</div>
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<div class="section" id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style eff/cut 39.7
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element = element symbol (e.g. H, Si)
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</PRE>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>pair_style eff/cut 39.7
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pair_style eff/cut 40.0 limit/eradius
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pair_style eff/cut 40.0 limit/eradius pressure/evirials
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pair_style eff/cut 40.0 ecp 1 Si 3 C
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pair_coeff * *
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pair_coeff 2 2 20.0
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pair_coeff 1 s 0.320852 2.283269 0.814857
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pair_coeff 3 p 22.721015 0.728733 1.103199 17.695345 6.693621
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
|
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<p>This pair style contains a LAMMPS implementation of the electron Force
|
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pair_coeff 1 s 0.320852 2.283269 0.814857
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pair_coeff 3 p 22.721015 0.728733 1.103199 17.695345 6.693621
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</PRE>
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<P><B>Description:</B>
|
||||
</P>
|
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<P>This pair style contains a LAMMPS implementation of the electron Force
|
||||
Field (eFF) potential currently under development at Caltech, as
|
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described in <a class="reference internal" href="#jaramillo-botero"><span>(Jaramillo-Botero)</span></a>. The eFF for Z<6
|
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was first introduced by <a class="reference internal" href="#su"><span>(Su)</span></a> in 2007. It has been extended to
|
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described in <A HREF = "#Jaramillo-Botero">(Jaramillo-Botero)</A>. The eFF for Z<6
|
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was first introduced by <A HREF = "#Su">(Su)</A> in 2007. It has been extended to
|
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higher Zs by using effective core potentials (ECPs) that now cover up
|
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to 2nd and 3rd row p-block elements of the periodic table.</p>
|
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<p>eFF can be viewed as an approximation to QM wave packet dynamics and
|
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to 2nd and 3rd row p-block elements of the periodic table.
|
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</P>
|
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<P>eFF can be viewed as an approximation to QM wave packet dynamics and
|
||||
Fermionic molecular dynamics, combining the ability of electronic
|
||||
structure methods to describe atomic structure, bonding, and chemistry
|
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in materials, and of plasma methods to describe nonequilibrium
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@ -192,8 +75,9 @@ potential term between Gaussians, eFF includes the electron kinetic
|
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energy from the Gaussians. These two terms are based on
|
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first-principles quantum mechanics. On the other hand, nuclei are
|
||||
described as point charges, which interact with other nuclei and
|
||||
electrons through standard electrostatic potential forms.</p>
|
||||
<p>The full Hamiltonian (shown below), contains then a standard
|
||||
electrons through standard electrostatic potential forms.
|
||||
</P>
|
||||
<P>The full Hamiltonian (shown below), contains then a standard
|
||||
description for electrostatic interactions between a set of
|
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delocalized point and Gaussian charges which include, nuclei-nuclei
|
||||
(NN), electron-electron (ee), and nuclei-electron (Ne). Thus, eFF is a
|
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@ -206,124 +90,142 @@ materials over a wide range of temperatures and pressures where
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electronically excited and ionized states of matter can occur and
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coexist. Furthermore, the interactions between particles -nuclei and
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electrons- reduce to the sum of a set of effective pairwise potentials
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in the eFF formulation. The <em>eff/cut</em> style computes the pairwise
|
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in the eFF formulation. The <I>eff/cut</I> style computes the pairwise
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Coulomb interactions between nuclei and electrons (E_NN,E_Ne,E_ee),
|
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and the quantum-derived Pauli (E_PR) and Kinetic energy interactions
|
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potentials between electrons (E_KE) for a total energy expression
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given as,</p>
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<img alt="_images/eff_energy_expression.jpg" class="align-center" src="_images/eff_energy_expression.jpg" />
|
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<p>The individual terms are defined as follows:</p>
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<img alt="_images/eff_KE.jpg" class="align-center" src="_images/eff_KE.jpg" />
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<img alt="_images/eff_NN.jpg" class="align-center" src="_images/eff_NN.jpg" />
|
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<img alt="_images/eff_Ne.jpg" class="align-center" src="_images/eff_Ne.jpg" />
|
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<img alt="_images/eff_ee.jpg" class="align-center" src="_images/eff_ee.jpg" />
|
||||
<img alt="_images/eff_Pauli.jpg" class="align-center" src="_images/eff_Pauli.jpg" />
|
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<p>where, s_i correspond to the electron sizes, the sigmas i’s to the
|
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given as,
|
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</P>
|
||||
<CENTER><IMG SRC = "Eqs/eff_energy_expression.jpg">
|
||||
</CENTER>
|
||||
<P>The individual terms are defined as follows:
|
||||
</P>
|
||||
<CENTER><IMG SRC = "Eqs/eff_KE.jpg">
|
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</CENTER>
|
||||
<CENTER><IMG SRC = "Eqs/eff_NN.jpg">
|
||||
</CENTER>
|
||||
<CENTER><IMG SRC = "Eqs/eff_Ne.jpg">
|
||||
</CENTER>
|
||||
<CENTER><IMG SRC = "Eqs/eff_ee.jpg">
|
||||
</CENTER>
|
||||
<CENTER><IMG SRC = "Eqs/eff_Pauli.jpg">
|
||||
</CENTER>
|
||||
<P>where, s_i correspond to the electron sizes, the sigmas i's to the
|
||||
fixed spins of the electrons, Z_i to the charges on the nuclei, R_ij
|
||||
to the distances between the nuclei or the nuclei and electrons, and
|
||||
r_ij to the distances between electrons. For additional details see
|
||||
<a class="reference internal" href="#jaramillo-botero"><span>(Jaramillo-Botero)</span></a>.</p>
|
||||
<p>The overall electrostatics energy is given in Hartree units of energy
|
||||
<A HREF = "#Jaramillo-Botero">(Jaramillo-Botero)</A>.
|
||||
</P>
|
||||
<P>The overall electrostatics energy is given in Hartree units of energy
|
||||
by default and can be modified by an energy-conversion constant,
|
||||
according to the units chosen (see <a class="reference internal" href="units.html"><em>electron_units</em></a>). The
|
||||
according to the units chosen (see <A HREF = "units.html">electron_units</A>). The
|
||||
cutoff Rc, given in Bohrs (by default), truncates the interaction
|
||||
distance. The recommended cutoff for this pair style should follow
|
||||
the minimum image criterion, i.e. half of the minimum unit cell
|
||||
length.</p>
|
||||
<p>Style <em>eff/long</em> (not yet available) computes the same interactions as
|
||||
style <em>eff/cut</em> except that an additional damping factor is applied so
|
||||
length.
|
||||
</P>
|
||||
<P>Style <I>eff/long</I> (not yet available) computes the same interactions as
|
||||
style <I>eff/cut</I> except that an additional damping factor is applied so
|
||||
it can be used in conjunction with the
|
||||
<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and its <em>ewald</em> or <em>pppm</em>
|
||||
<A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
|
||||
option. The Coulombic cutoff specified for this style means that
|
||||
pairwise interactions within this distance are computed directly;
|
||||
interactions outside that distance are computed in reciprocal space.</p>
|
||||
<p>This potential is designed to be used with <a class="reference internal" href="atom_style.html"><em>atom_style electron</em></a> definitions, in order to handle the
|
||||
description of systems with interacting nuclei and explicit electrons.</p>
|
||||
<p>The following coefficients must be defined for each pair of atoms
|
||||
types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
|
||||
interactions outside that distance are computed in reciprocal space.
|
||||
</P>
|
||||
<P>This potential is designed to be used with <A HREF = "atom_style.html">atom_style
|
||||
electron</A> definitions, in order to handle the
|
||||
description of systems with interacting nuclei and explicit electrons.
|
||||
</P>
|
||||
<P>The following coefficients must be defined for each pair of atoms
|
||||
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
|
||||
above, or in the data file or restart files read by the
|
||||
<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
|
||||
commands, or by mixing as described below:</p>
|
||||
<ul class="simple">
|
||||
<li>cutoff (distance units)</li>
|
||||
</ul>
|
||||
<p>For <em>eff/cut</em>, the cutoff coefficient is optional. If it is not used
|
||||
<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
|
||||
commands, or by mixing as described below:
|
||||
</P>
|
||||
<UL><LI>cutoff (distance units)
|
||||
</UL>
|
||||
<P>For <I>eff/cut</I>, the cutoff coefficient is optional. If it is not used
|
||||
(as in some of the examples above), the default global value specified
|
||||
in the pair_style command is used.</p>
|
||||
<p>For <em>eff/long</em> (not yet available) no cutoff will be specified for an
|
||||
individual I,J type pair via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.
|
||||
in the pair_style command is used.
|
||||
</P>
|
||||
<P>For <I>eff/long</I> (not yet available) no cutoff will be specified for an
|
||||
individual I,J type pair via the <A HREF = "pair_coeff.html">pair_coeff</A> command.
|
||||
All type pairs use the same global cutoff specified in the pair_style
|
||||
command.</p>
|
||||
<hr class="docutils" />
|
||||
<p>The <em>limit/eradius</em> and <em>pressure/evirials</em> keywrods are optional.
|
||||
Neither or both must be specified. If not specified they are unset.</p>
|
||||
<p>The <em>limit/eradius</em> keyword is used to restrain electron size from
|
||||
command.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>The <I>limit/eradius</I> and <I>pressure/evirials</I> keywrods are optional.
|
||||
Neither or both must be specified. If not specified they are unset.
|
||||
</P>
|
||||
<P>The <I>limit/eradius</I> keyword is used to restrain electron size from
|
||||
becoming excessively diffuse at very high temperatures were the
|
||||
Gaussian wave packet representation breaks down, and from expanding as
|
||||
free particles to infinite size. If unset, electron radius is free to
|
||||
increase without bounds. If set, a restraining harmonic potential of
|
||||
the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2,
|
||||
is applied on the electron radius.</p>
|
||||
<p>The <em>pressure/evirials</em> keyword is used to control between two types
|
||||
the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2,
|
||||
is applied on the electron radius.
|
||||
</P>
|
||||
<P>The <I>pressure/evirials</I> keyword is used to control between two types
|
||||
of pressure computation: if unset, the computed pressure does not
|
||||
include the electronic radial virials contributions to the total
|
||||
pressure (scalar or tensor). If set, the computed pressure will
|
||||
include the electronic radial virial contributions to the total
|
||||
pressure (scalar and tensor).</p>
|
||||
<p>The <em>ecp</em> keyword is used to associate an ECP representation for a
|
||||
pressure (scalar and tensor).
|
||||
</P>
|
||||
<P>The <I>ecp</I> keyword is used to associate an ECP representation for a
|
||||
particular atom type. The ECP captures the orbital overlap between a
|
||||
core pseudo particle and valence electrons within the Pauli repulsion.
|
||||
A list of type:element-symbol pairs may be provided for all ECP
|
||||
representations, after the “ecp” keyword.</p>
|
||||
<div class="admonition warning">
|
||||
<p class="first admonition-title">Warning</p>
|
||||
<p class="last">Default ECP parameters are provided for C, N, O, Al,
|
||||
representations, after the "ecp" keyword.
|
||||
</P>
|
||||
<P>IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al,
|
||||
and Si. Users can modify these using the pair_coeff command as
|
||||
exemplified above. For this, the User must distinguish between two
|
||||
different functional forms supported, one that captures the orbital
|
||||
overlap assuming the s-type core interacts with an s-like valence
|
||||
electron (s-s) and another that assumes the interaction is s-p. For
|
||||
systems that exhibit significant p-character (e.g. C, N, O) the s-p
|
||||
form is recommended. The “s” ECP form requires 3 parameters and the
|
||||
“p” 5 parameters.</p>
|
||||
</div>
|
||||
<div class="admonition warning">
|
||||
<p class="first admonition-title">Warning</p>
|
||||
<p class="last">there are two different pressures that can be reported
|
||||
form is recommended. The "s" ECP form requires 3 parameters and the
|
||||
"p" 5 parameters.
|
||||
</P>
|
||||
<P>IMPORTANT NOTE: there are two different pressures that can be reported
|
||||
for eFF when defining this pair_style, one (default) that considers
|
||||
electrons do not contribute radial virial components (i.e. electrons
|
||||
treated as incompressible ‘rigid’ spheres) and one that does. The
|
||||
treated as incompressible 'rigid' spheres) and one that does. The
|
||||
radial electronic contributions to the virials are only tallied if the
|
||||
flexible pressure option is set, and this will affect both global and
|
||||
per-atom quantities. In principle, the true pressure of a system is
|
||||
somewhere in between the rigid and the flexible eFF pressures, but,
|
||||
for most cases, the difference between these two pressures will not be
|
||||
significant over long-term averaged runs (i.e. even though the energy
|
||||
partitioning changes, the total energy remains similar).</p>
|
||||
</div>
|
||||
<hr class="docutils" />
|
||||
<div class="admonition warning">
|
||||
<p class="first admonition-title">Warning</p>
|
||||
<p class="last">This implemention of eFF gives a reasonably accurate
|
||||
description for systems containing nuclei from Z = 1-6 in “all
|
||||
electron” representations. For systems with increasingly
|
||||
partitioning changes, the total energy remains similar).
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>IMPORTANT NOTE: This implemention of eFF gives a reasonably accurate
|
||||
description for systems containing nuclei from Z = 1-6 in "all
|
||||
electron" representations. For systems with increasingly
|
||||
non-spherical electrons, Users should use the ECP representations.
|
||||
ECPs are now supported and validated for most of the 2nd and 3rd row
|
||||
elements of the p-block. Predefined parameters are provided for C, N,
|
||||
O, Al, and Si. The ECP captures the orbital overlap between the core
|
||||
and valence electrons (i.e. Pauli repulsion) with one of the
|
||||
functional forms:</p>
|
||||
</div>
|
||||
<img alt="_images/eff_ECP1.jpg" class="align-center" src="_images/eff_ECP1.jpg" />
|
||||
<img alt="_images/eff_ECP2.jpg" class="align-center" src="_images/eff_ECP2.jpg" />
|
||||
<p>Where the 1st form correspond to core interactions with s-type valence
|
||||
functional forms:
|
||||
</P>
|
||||
<CENTER><IMG SRC = "Eqs/eff_ECP1.jpg">
|
||||
</CENTER>
|
||||
<CENTER><IMG SRC = "Eqs/eff_ECP2.jpg">
|
||||
</CENTER>
|
||||
<P>Where the 1st form correspond to core interactions with s-type valence
|
||||
electrons and the 2nd to core interactions with p-type valence
|
||||
electrons.</p>
|
||||
<p>The current version adds full support for models with fixed-core and
|
||||
electrons.
|
||||
</P>
|
||||
<P>The current version adds full support for models with fixed-core and
|
||||
ECP definitions. to enable larger timesteps (i.e. by avoiding the
|
||||
high frequency vibrational modes -translational and radial- of the 2 s
|
||||
electrons), and in the ECP case to reduce the increased orbital
|
||||
complexity in higher Z elements (up to Z<18). A fixed-core should be
|
||||
complexity in higher Z elements (up to Z<18). A fixed-core should be
|
||||
defined with a mass that includes the corresponding nuclear mass plus
|
||||
the 2 s electrons in atomic mass units (2x5.4857990943e-4), and a
|
||||
radius equivalent to that of minimized 1s electrons (see examples
|
||||
@ -332,8 +234,9 @@ described with a mass that includes the corresponding nuclear mass,
|
||||
plus all the core electrons (i.e no outer shell electrons), and a
|
||||
radius equivalent to that of a corresponding minimized full-electron
|
||||
system. The charge for a pseudo-core atom should be given by the
|
||||
number of outer shell electrons.</p>
|
||||
<p>In general, eFF excels at computing the properties of materials in
|
||||
number of outer shell electrons.
|
||||
</P>
|
||||
<P>In general, eFF excels at computing the properties of materials in
|
||||
extreme conditions and tracing the system dynamics over multi-picosend
|
||||
timescales; this is particularly relevant where electron excitations
|
||||
can change significantly the nature of bonding in the system. It can
|
||||
@ -350,117 +253,73 @@ and nodeless and valid for covalent compounds such as dense hydrogen,
|
||||
hydrocarbons, and diamond; alkali metals (e.g. lithium), alkali earth
|
||||
metals (e.g. beryllium) and semimetals such as boron; and various
|
||||
compounds containing ionic and/or multicenter bonds, such as boron
|
||||
dihydride.</p>
|
||||
<hr class="docutils" />
|
||||
<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
|
||||
<p>For atom type pairs I,J and I != J, the cutoff distance for the
|
||||
<em>eff/cut</em> style can be mixed. The default mix value is <em>geometric</em>.
|
||||
See the “pair_modify” command for details.</p>
|
||||
<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is not relevant for
|
||||
these pair styles.</p>
|
||||
<p>The <em>eff/long</em> (not yet available) style supports the
|
||||
<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option for tabulation of the
|
||||
short-range portion of the long-range Coulombic interaction.</p>
|
||||
<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
|
||||
dihydride.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, the cutoff distance for the
|
||||
<I>eff/cut</I> style can be mixed. The default mix value is <I>geometric</I>.
|
||||
See the "pair_modify" command for details.
|
||||
</P>
|
||||
<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is not relevant for
|
||||
these pair styles.
|
||||
</P>
|
||||
<P>The <I>eff/long</I> (not yet available) style supports the
|
||||
<A HREF = "pair_modify.html">pair_modify</A> table option for tabulation of the
|
||||
short-range portion of the long-range Coulombic interaction.
|
||||
</P>
|
||||
<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||
tail option for adding long-range tail corrections to energy and
|
||||
pressure.</p>
|
||||
<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
|
||||
to be specified in an input script that reads a restart file.</p>
|
||||
<p>These pair styles can only be used via the <em>pair</em> keyword of the
|
||||
<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command. They do not support the
|
||||
<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
|
||||
</div>
|
||||
<hr class="docutils" />
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
|
||||
<p>These pair styles will only be enabled if LAMMPS is built with the
|
||||
pressure.
|
||||
</P>
|
||||
<P>These pair styles write their information to <A HREF = "restart.html">binary restart
|
||||
files</A>, so pair_style and pair_coeff commands do not need
|
||||
to be specified in an input script that reads a restart file.
|
||||
</P>
|
||||
<P>These pair styles can only be used via the <I>pair</I> keyword of the
|
||||
<A HREF = "run_style.html">run_style respa</A> command. They do not support the
|
||||
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>These pair styles will only be enabled if LAMMPS is built with the
|
||||
USER-EFF package. It will only be enabled if LAMMPS was built with
|
||||
that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
|
||||
section for more info.</p>
|
||||
<p>These pair styles require that particles store electron attributes
|
||||
that package. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>These pair styles require that particles store electron attributes
|
||||
such as radius, radial velocity, and radital force, as defined by the
|
||||
<a class="reference internal" href="atom_style.html"><em>atom_style</em></a>. The <em>electron</em> atom style does all of
|
||||
this.</p>
|
||||
<p>Thes pair styles require you to use the <a class="reference internal" href="comm_modify.html"><em>comm_modify vel yes</em></a> command so that velocites are stored by ghost
|
||||
atoms.</p>
|
||||
</div>
|
||||
<div class="section" id="related-commands">
|
||||
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
|
||||
<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
|
||||
</div>
|
||||
<div class="section" id="default">
|
||||
<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
|
||||
<p>If not specified, limit_eradius = 0 and pressure_with_evirials = 0.</p>
|
||||
<hr class="docutils" />
|
||||
<p id="su"><strong>(Su)</strong> Su and Goddard, Excited Electron Dynamics Modeling of Warm
|
||||
Dense Matter, Phys Rev Lett, 99:185003 (2007).</p>
|
||||
<p id="jaramillo-botero"><strong>(Jaramillo-Botero)</strong> Jaramillo-Botero, Su, Qi, Goddard, Large-scale,
|
||||
<A HREF = "atom_style.html">atom_style</A>. The <I>electron</I> atom style does all of
|
||||
this.
|
||||
</P>
|
||||
<P>Thes pair styles require you to use the <A HREF = "comm_modify.html">comm_modify vel
|
||||
yes</A> command so that velocites are stored by ghost
|
||||
atoms.
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
</P>
|
||||
<P><A HREF = "pair_coeff.html">pair_coeff</A>
|
||||
</P>
|
||||
<P><B>Default:</B>
|
||||
</P>
|
||||
<P>If not specified, limit_eradius = 0 and pressure_with_evirials = 0.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<A NAME = "Su"></A>
|
||||
|
||||
<P><B>(Su)</B> Su and Goddard, Excited Electron Dynamics Modeling of Warm
|
||||
Dense Matter, Phys Rev Lett, 99:185003 (2007).
|
||||
</P>
|
||||
<A NAME = "Jaramillo-Botero"></A>
|
||||
|
||||
<P><B>(Jaramillo-Botero)</B> Jaramillo-Botero, Su, Qi, Goddard, Large-scale,
|
||||
Long-term Non-adiabatic Electron Molecular Dynamics for Describing
|
||||
Material Properties and Phenomena in Extreme Environments, J Comp
|
||||
Chem, 32, 497-512 (2011).</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
</div>
|
||||
</div>
|
||||
<footer>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
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|
||||
</p>
|
||||
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|
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|
||||
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|
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|
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Reference in New Issue
Block a user