Although fitting potentials for atomic-level simulations is a complex process, there is little literature on the procedures involved. A general methodology for fitting atomic-level simulation method potentials is given, including a strategy for focusing on the specific properties needed to fit particular potential parameters, what to include in the training set, and how to set up an effective cost function. A brief review of optimization strategies is presented along with a discussion of testing and finalizing potential sets. The current capabilities and challenges associated with each step in the procedure are discussed.
|Original language||English (US)|
|Number of pages||8|
|Journal||Current Opinion in Solid State and Materials Science|
|State||Published - Jan 1 2013|
All Science Journal Classification (ASJC) codes
- Materials Science(all)