CPHYSICS
2008
13 years 11 months ago
2008
A scalable parallel algorithm has been designed to study long-time dynamics of many-atom systems based on the nudged elastic band method, which performs mutually constrained molec...
CCGRID
2009
IEEE
14 years 2 months ago
2009
IEEE
The understanding of H diffusion in materials is pivotal to designing suitable processes. Though a nudged elastic band (NEB)+molecular dynamics (MD)/quantum mechanics (QM) algori...