Phonon Optimized Potentials

Drew Rohskopf

Accurately modeling interactions between atoms in a computationally efficient manner remains a grand challenge in computational materials science. Quantum mechanical methods possess the highest accuracy yet they are computationally bottlenecked, thus preventing the study of systems with size and temporal ranges relevant in many scientific and technological areas. Progress has been made towards the development of computationally efficient interatomic potentials which mimic the quantum mechanical potential energy surface, but the parameterization of such models remains a daunting task for the general community. This talk introduces a modular potential optimization code which will bring ease to the potential optimization process, using the LAMMPS software developed at Sandia National Labs. Worked examples show the reproduction harmonic and anharmonic phonon properties in simple crystals, but the approach can be applied far beyond these simple systems, thus making it an important step forward.