A brief history of atomic simulation as it was used in chemistry, physics, and materials science is presented starting with seminal work by Eyring in the 1930s through to current work and future challenges. This article provides the background and perspective needed to understand the ways in which reactive many-body potentials developed over the last three decades and have impacted materials research. It also explains the way in which this substantial impact on the field has been facilitated by increases in computational resources and traces the development of reactive potentials, which have steadily increased in complexity and sophistication over time. Together with the other contributions in this issue of MRS Bulletin, this article will help guide and inspire the next generation of computational materials scientists and engineers as they build on current capabilities to expand atomic simulation into new and exciting areas of materials research.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Physical and Theoretical Chemistry