Results are presented that demonstrate the effectiveness of a calculational method of electronic-structure theory. The method combines the power (tractable basis-set size) and flexibility (transition and first-row elements) of the augmented-plane-wave method with the computational efficiency of the Car-Parrinello method of molecular dynamics and total-energy minimization. Equilibrium geometry and vibrational frequencies in agreement with experiment are presented for Si, to demonstrate agreement with existing methods and for Cu, ${\mathrm{N}}_2$, and ${\mathrm{H}}_2$O to demonstrate the broader applicability of the approach.

• Received 9 July 1990

DOI:https://doi.org/10.1103/PhysRevB.42.9728