2 search results - page 1 / 1 » A space-time-ensemble parallel nudged elastic band algorithm... |
CPHYSICS
2008
13 years 7 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
13 years 10 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...