Thoughts on Challenges for Molecular Modeling

Molecular modeling — atomistic modeling…whatever you call it! — is progressing very rapidly and raising expectations. This is driven by the explosion of computing power, by the availability of excellent codes such as LAMMPS, and by the push from governments and organizations such as TMS, who are pushing Integrated Computational Materials Engineering (ICME) and the Materials Genome Initiative (MGI), for example. This is a wonderful time to be in the field, but the attention also raises expectations, which in turn emphasizes that as a community we need to move forward firmly and quickly. There are, however, some considerable challenges in our way. I have been working in this field for 35+ years and worked at commercial modeling companies for the past 28 years, which has given me a good view of the development of the field, and hopefully some useful perspective for the future. In this talk I will try to distill what I think are the key challenges ahead of us and their implications.