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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
+
+fix latte command :h3
+
+[Syntax:]
+
+fix ID group-ID latte peID :pre
+
+ID, group-ID are documented in "fix"_fix.html command
+latte = style name of this fix command
+peID = NULL or ID of compute used to calculate per-atom energy :ul
+
+[Examples:]
+
+fix dftb all latte NULL :pre
+
+[Description:]
+
+This fix style is a wrapper on the self-consistent charge transfer density functional
+based tight binding (DFTB) code LATTE. If you download and build LATTE, it can be called
+as a library by LAMMPS via this fix to run dynamics or perform energy
+minimization using DFTB forces and energies computed by LATTE.
+
+LATTE is principally developed and supported by M.J. Cawkwell
+and co-workers at Los Alamos National Laboratories (LANL).
+See the full list of contributors in the /LATTE/README.md file.
+
+The LATTE program needs to be compiled as a library and linked with LAMMPS.
+LATTE can be downloaded at
+"https://github.com/lanl/LATTE"_https://github.com/lanl/LATTE.
+and instructions on how to build LATTE on your system and be found
+in the lib/latte/README file.
+
+Once LAMMPS is build with the LATTE package, you can run the example input
+scripts for molecular dynamics or geometry optimization that are found in examples/latte.
+
+NOTE: LATTE is a code for performing self-consistent charge transfer
+tight-binding (SC-TB) calculations of total energies and the forces acting
+on atoms in molecules and solids. This tight-binding method is becoming more
+and more popular and widely used in chemistry, biochemistry, material science,
+etc. The SC-TB formalism is derived from an expansion of the Kohn-Sham
+density functional to second order in charge fluctuations about a reference charge of
+overlapping atom-centered densities and bond integrals are parameterized using
+a Slater-Koster tight-binding approach. This procedure, which usually is referred
+to as the DFTB method has been described in detail by ("Elstner"_#Elstner) and ("Finnis"_#Finnis)
+and coworkers. Our work follows
+that of Elstner closely with respect to the physical model. However, the development of
+LATTE is geared principally toward large-scale, long duration, microcanonical quantum-based
+Born-Oppenheimer molecular dynamics (QMD) simulations.
+One of the main bottlenecks of an electronic structure calculation is the solution
+of the generalized eigenvalue problem which scales with the cube of the
+system size O(N^3). The Theoretical and Computer sciences divisions at
+Los Alamos National Laboratory have accumulated a large experience
+addressing this issue by calculating the density matrix directly instead
+of using diagonalization. We typically use a recursive sparse Fermi-operator expansion
+using second-order spectral projection functions (SP2-algorithm), which was introduced
+by Niklasson in 2002 ("Niklasson2002"_#Niklasson2002), ("Rubensson"_#Rubensson),
+("Mniszewski"_#Mniszewski).
+When the matrices involved in the recursive expansion are
+sufficiently sparse, the calculation of the density matrix scales linearly as a function of the
+system size O(N). Another important feature is the extended Lagrangian framework
+for Born-Oppenheimer molecular dynamics (XL-BOMD) ("Niklasson2008"_#Niklasson2008)
+("Niklasson2014"_#Niklasson2014), ("Niklasson2017"_#Niklasson2017)
+that allows for a drastic reduction or even a complete removal of the
+iterative self-consistent field optimization. Often only a single density matrix
+calculation per molecular dynamics time step is required, yet total energy stability is well maintained.
+The SP2 and XL-BOMD techniques enables stable linear scaling MD simulations with a very
+small computational overhead. This opens a number of opportunities in many different
+areas of chemistry and materials science, as we now can simulate larger system
+sizes and longer time scales ("Cawkwell2012"_#Cawkwell2012), ("Negre2016"_#Negre2016).
+
+The {peID} argument is not yet supported by fix latte, so it must be
+specified as NULL.  Eventually it will be used to enable LAMMPS to
+calculate a Coulomb potential as an alternative to LATTE performing
+the calculation.
+
+A step-by-step tutorial can be follwed at: "LAMMPS-LATTE tutorial"_https://github.com/lanl/LATTE/wiki/Using-LATTE-through-LAMMPS
+
+
+:line
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html.
+
+The "fix_modify"_fix_modify.html {energy} option is supported by this
+fix to add the potential energy computed by LATTE to the system's
+potential energy as part of "thermodynamic output"_thermo_style.html.
+
+This fix computes a global scalar which can be accessed by various
+"output commands"_Section_howto.html#howto_15.  The scalar is the
+potential energy discussed above.  The scalar value calculated by this
+fix is "extensive".
+
+No parameter of this fix can be used with the {start/stop} keywords of
+the "run"_run.html command.
+
+The DFTB forces computed by LATTE via this fix are imposed during an
+energy minimization, invoked by the "minimize"_minimize.html command.
+
+NOTE: If you want the potential energy associated with the DFTB
+forces to be included in the total potential energy of the system (the
+quantity being minimized), you MUST enable the
+"fix_modify"_fix_modify.html {energy} option for this fix.
+
+[Restrictions:]
+
+This fix is part of the LATTE package.  It is only enabled if LAMMPS
+was built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+Currently, LAMMPS must be run in serial or as a single MPI task, to use
+this fix.  This is typically not a bottleneck, since LATTE will be
+doing 99% or more of the work to compute quantum-accurate forces.
+
+NOTE: NEB calculations can be done using this fix. To do this LATTE will
+still be compiled serial but LAMMPS will be compiled with mpi.
+
+You must use metal units, as set by the "units"_units command to use
+this fix.
+
+[Related commands:] none
+
+[Default:] none
+
+:line
+
+:link(Elstner)
+[(Elstner)]  M. Elstner, D. Poresag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim,
+S. Suhai, and G. Seifert, Phys. Rev. B, 58, 7260 (1998).
+
+:link(Elstner1)
+[(Elstner)]  M. Elstner, D. Poresag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim,
+S. Suhai, and G. Seifert, Phys. Rev. B, 58, 7260 (1998).
+
+:link(Finnis)
+[(Finnis)]  M. W. Finnis, A. T. Paxton, M. Methfessel, and M. van Schilfgarde,
+Phys. Rev. Lett., 81, 5149 (1998).
+
+:link(Mniszewski)
+[(Mniszewski)] S. M. Mniszewski, M. J. Cawkwell, M. E. Wall, J. Mohd-Yusof, N. Bock, T. C.
+Germann, and A. M. N. Niklasson, J. Chem. Theory Comput., 11, 4644 (2015).
+
+:link(Niklasson2002)
+[(Niklasson2002)] A. M. N. Niklasson, Phys. Rev. B, 66, 155115 (2002).
+
+:link(Rubensson)
+[(Rubensson)] E. H. Rubensson, A. M. N. Niklasson, SIAM J. Sci. Comput. 36 (2), 147-170, (2014).
+
+:link(Niklasson2008)
+[(Niklasson2008)] A. M. N. Niklasson, Phys. Rev. Lett., 100, 123004 (2008).
+
+:link(Niklasson2014)
+[(Niklasson2014)] A. M. N. Niklasson and M. Cawkwell, J. Chem. Phys., 141, 164123, (2014).
+
+:link(Niklasson2014)
+[(Niklasson2017)] A. M. N. Niklasson, J. Chem. Phys., 147, 054103 (2017).
+
+:link(Niklasson2012)
+[(Niklasson2017)] A. M. N. Niklasson, M. J. Cawkwell, Phys. Rev. B, 86 (17), 174308 (2012).
+
+:link(Negre2016)
+[(Negre2016)] C. F. A. Negre, S. M. Mniszewski, M. J. Cawkwell, N. Bock, M. E. Wall,
+and A. M. N. Niklasson, J. Chem. Theory Comp., 12, 3063 (2016).