fix latte command¶

Syntax¶

fix ID group-ID latte peID

ID, group-ID are documented in fix command
latte = style name of this fix command
peID = NULL or ID of compute used to calculate per-atom energy

Examples¶

fix dftb all latte NULL

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 Marc Cawkwell and co-workers at Los Alamos National Laboratory (LANL). See the full list of contributors in the src/LATTE/README file.

To use this fix, the LATTE program needs to be compiled as a library and linked with LAMMPS. LATTE can be downloaded (or cloned) from https://github.com/lanl/LATTE. Instructions on how to download and build LATTE on your system can be found in the lib/latte/README. Note that you can also use the “make lib-latte” command from the LAMMPS src directory to automate this process.

Once LAMMPS is built with the LATTE package, you can run the example input scripts for molecular dynamics or energy minimization that are found in examples/latte.

A step-by-step tutorial can be followed at: LAMMPS-LATTE tutorial

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.

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) and (Finnis) and coworkers.

The work of the LATTE developers 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 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), (Rubensson), (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) (Niklasson2014), (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), (Negre2016).

Restart, fix_modify, output, run start/stop, minimize info¶

No information about this fix is written to binary restart files.

The fix_modify energy option is supported by this fix to add the potential energy computed by LATTE to the global potential energy of the system as part of thermodynamic output. The default setting for this fix is fix_modify energy yes.

The fix_modify virial option is supported by this fix to add the contribution compute by LATTE to the global pressure of the system via the compute pressure command. This can be accessed by thermodynamic output. The default setting for this fix is fix_modify virial yes.

The fix_modify virial option is supported by this fix to add the contribution computed by LATTE to the global pressure of the system as part of thermodynamic output. The default setting for this fix is fix_modify virial yes.

This fix computes a global scalar which can be accessed by various output commands. 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 command.

The DFTB forces computed by LATTE via this fix are imposed during an energy minimization, invoked by the minimize 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 not disable the fix_modify 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 Build package page for more info.

You must use metal units, as set by the units command to use this fix.

LATTE does not currently compute per-atom energy or per-atom virial contributions. So they will not show up as part of the calculations performed by the compute pe/atom or compute stress/atom commands.

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 using multiple replicas and running LAMMPS in parallel. However, each replica must be run on a single MPI task. For details, see the neb command page and the -partition command-line switch

Default¶

none

(Elstner) M. Elstner, D. Poresag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, 7260 (1998).

(Finnis) M. W. Finnis, A. T. Paxton, M. Methfessel, and M. van Schilfgarde, Phys. Rev. Lett., 81, 5149 (1998).

(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).

(Niklasson2002) A. M. N. Niklasson, Phys. Rev. B, 66, 155115 (2002).

(Rubensson) E. H. Rubensson, A. M. N. Niklasson, SIAM J. Sci. Comput. 36 (2), 147-170, (2014).

(Niklasson2008) A. M. N. Niklasson, Phys. Rev. Lett., 100, 123004 (2008).

(Niklasson2014) A. M. N. Niklasson and M. Cawkwell, J. Chem. Phys., 141, 164123, (2014).

(Niklasson2017) A. M. N. Niklasson, J. Chem. Phys., 147, 054103 (2017).

(Cawkwell2012) A. M. N. Niklasson, M. J. Cawkwell, Phys. Rev. B, 86 (17), 174308 (2012).

(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).