TY - JOUR
T1 - Fitting empirical potentials
T2 - Challenges and methodologies
AU - Martinez, Jackelyn A.
AU - Yilmaz, Dundar E.
AU - Liang, Tao
AU - Sinnott, Susan B.
AU - Phillpot, Simon R.
N1 - Funding Information:
The work of JAM, YTC and SRP was supported by the National Science Foundation ( DMR-1005779 ) while the work of TL and SBS was supported by the National Science Foundation ( CHE-0809376 ) and as part of the Center for Atomic Level Catalyst Design, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001058 . The work of DEY was supported by the US Army Research Office under Grant W911NF-12-1-0153 .
PY - 2013/12
Y1 - 2013/12
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/84889247872
UR - https://www.scopus.com/pages/publications/84889247872#tab=citedBy
U2 - 10.1016/j.cossms.2013.09.001
DO - 10.1016/j.cossms.2013.09.001
M3 - Review article
AN - SCOPUS:84889247872
SN - 1359-0286
VL - 17
SP - 263
EP - 270
JO - Current Opinion in Solid State and Materials Science
JF - Current Opinion in Solid State and Materials Science
IS - 6
ER -