rohskopf / hessian

Hessian potential based on a second order Taylor series of the potential energy surface
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This is the git repo for the Hessian potential. Steps to install are:

1) Put all files in the LAMMPS (version 17Nov16) src directory 2) Compile LAMMPS

Steps to use this potential are: 1) Obtain the force constant Hessian matrix for your system 2) Use pair_style neighlist_gen to generate a NEIGHLIST file 3) Use write_fclist.m to map force constants onto that neighbor list 4) Use pair_style hessian2 to run the potential

See the examples for silicon and aluminum in this directory