Title: Extended Lagrangian Born-Oppenheimer Molecular Dynamics

Speaker: Peter Steneteg, Linkoping University, Linkoping, Sweden

Date/Time: August 11, 2010, 9:00 am – 10:00am       

Location: CSRI Building/Room 90 (Sandia NM)

Brief Abstract: Extended Lagrangian Born-Oppenheimer molecular dynamic [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] has been generalized to the propagation of the electronic wave functions. The technique allows highly efficient first principles molecular dynamics simulations using plane wave pseudopotential electronic structure methods that are stable and energy conserving also under incomplete and approximate self-consistency con- vergence. An implementation of the method within the plane-wave basis set is presented and the accuracy and efficiency is demonstrated both for semiconductor and metallic materials.

CSRI POC: Thomas Mattsson, (505) 844-9215