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Modified Embedded-Atom Model (MEAM)

The Modified Embedded-Atom Model extends EAM with angular contributions to the electron density, and a many-body screening function that limits the interactions to the first neighbors. It describes metals with directional bonding and covalent materials better than EAM.

exaStamp provides two MEAM operators:

  • MEAM: meam_force, MEAM for a single species.
  • MEAM + Lennard-Jones: meam_lj_force, MEAM for one species, plus Lennard-Jones interactions for all the other species pairs.

Build options

The MEAM plugin has a few compile-time options:

  • XSTAMP_MEAM_MAX_NEIGHBORS (default 32): maximum number of neighbors per atom inside the MEAM cutoff. Increase it for dense or compressed systems.
  • XSTAMP_MEAM_MULTIMAT_MAX_TYPES (default 4): maximum number of species handled by meam_lj_force.
  • XSTAMP_MEAM_ENFORCE_OVERFLOW_CHECK (default OFF): check the per-atom neighbor buffer for overflows.