We have implemented and tested Nose-Hoover chains for constant temperature (NVT) molecular dynamics within the extended-Lagrangian Born-Oppenheimer (XL-BOMD) framework, and demonstrated excellent conservation for complex systems up to 1500K.

The research has been submitted to J. Phys.: Condens. Matter, and is available on arXiv[1].

[1] arXiv:1705.01448

This entry was posted on 2017/5/4.