Efficient sampling in complex materials at finite temperature: the thermodynamically-weighted activation-relaxation technique
arXiv:cond-mat/0310422
Abstract
We present an accelerated algorithm that samples correctly the thermodynamic ensemble in complex systems where the dynamics is controlled by activation barriers. The efficiency of the thermodynamically-weighted activation-relaxation technique (THWART) is many orders of magnitude greater than standard molecular dynamics, even at room temperature and above, in systems as complex as proteins and amorphous silicon.
4 pages, 4 postscript figures