A. Gupta, R. Gross, et al.
SPIE Advances in Semiconductors and Superconductors 1990
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.
A. Gupta, R. Gross, et al.
SPIE Advances in Semiconductors and Superconductors 1990
Mark W. Dowley
Solid State Communications
S. Cohen, T.O. Sedgwick, et al.
MRS Proceedings 1983
C.M. Brown, L. Cristofolini, et al.
Chemistry of Materials