We have implemented and tested Nosé-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.[1]

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

[1] J. Phys.: Condens. Matter 29 405901 (2017) DOI:10.1088/1361-648X/aa810d

This entry was posted on 2017/5/4.