Re. Tuzun et al., COMPUTER-SIMULATION OF COMPLEX STRONGLY COUPLED NANOMETER-SCALE SYSTEMS - BREAKING THE BILLION ATOM BARRIER, Computers & mathematics with applications, 35(7), 1998, pp. 93-100
The capabilities of polymer science and computational chemistry are re
aching a point of convergence. New computer hardware and novel computa
tional methods have created opportunities to investigate new polymeric
materials, as well as to model and predict their properties. The rece
nt arrival of massively parallel computers and new algorithms for shar
ing computational tasks among many processors now bring simulation siz
es on the order of 10(9) atoms to within reasonable time limits and wi
ll allow for new studies in emerging fields such as molecular nanotech
nology.