Kigook Song, Robert D. Miller, et al.
Macromolecules
An introduction to the Car-Parrinello (CP) method is given from the point of view of classical molecular dynamics. Here, a formulation is described that uses Vanderbilt's ultrasoft pseudopotentials, which yield generalized Kohn-Sham equations containing overlap operators. These pseudopotentials have recently made it possible to apply the CP method to systems containing first-row elements and transition metals. A simulation of liquid copper is given as an example. Other recent developments related to ab initio molecular dynamics are also discussed. © 1993.
Kigook Song, Robert D. Miller, et al.
Macromolecules
Xikun Hu, Wenlin Liu, et al.
IEEE J-STARS
J.H. Stathis, R. Bolam, et al.
INFOS 2005
Mark W. Dowley
Solid State Communications