Ab initio molecular dynamics: application to liquid copper
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. Â© 1993.
Keywords: Band structure ; Bonding ; Computer simulation ; Copper ; Liquid metals ; Phase transitions ; Transition metals ; Ab initio ; Car-Parrinello method ; Kohn-Sham equation ; Liquid copper ; Molecular dynamics ; Vanderbilt's ultrasoft pseudopotential ; Molecular physics
Record created on 2009-10-08, modified on 2016-08-08