Dallas R. Trinkle

Research Group

Classical potential methods

While DFT is a very accurate method, it can require large-scale computational resources in order to compute up to 1000 atoms. To reach both larger length- and time-scales, “classical” potentials can provide computationally efficient predictions of energies and forces. This is done by “integrating out” the electronic degrees of freedom; instead, the total energy for a set of atoms is defined using only the relative distances between atoms. To parametrize these models, extensive DFT calculations are required to determine a fitting database to find the optimal model parameters. Optimizing non-linear models is non-trivial; we're interested in new approaches that help to automate this process by extracting more model information.


  1. “Cu/Ag EAM Potential Optimized for Heteroepitaxial Diffusion from ab initio Data”
    H. H. Wu and D. R. Trinkle. Comp. Mater. Sci. 47, 577-583 (2009): publication, PDF, doi, preprint
  2. “Classical potential describes martensitic phase transformations between the alpha, beta and omega titanium phases”
    R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, and J. W. Wilkins. Phys. Rev. B 78, 054121 (2008): publication, PDF, doi, preprint