Michiaki Arita and Tsuyoshi Miyazaki of NIMS have successfully adapted CONQUEST so that molecular dynamics is possible. In recent tests they have shown that picoseconds of linear scaling MD can be performed with energy conserved. A paper is in preparation, and the first part of the code has been committed as r137.

Update, 2014-11-11: The research has been published[1], and shows linear scaling up to 32,768 atoms. It is also available on arXiv

[1] J. Chem. Theor. Comput. 10, 5419 (2013) DOI:10.1021/ct500847y

This entry was posted on 2014/5/7.