This is the first application of a rigorous, established multiple time‐step method to ab initio molecular dynamics. The resulting algorithm is conceptually simple and easy to implement, but very effective. It translates the large mass differences present in ab initio molecular dynamics into substantial savings in computer time while retaining high accuracy. This transforms ab initio molecular dynamics from a desirable but prohibitively expensive possibility into a viable method, at least for short‐time phenomena in small systems or for otherwise inaccessibly complicated potential energy surfaces. © 1993 John Wiley & Sons, Inc.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry