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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, N₂, and H₂O to demonstrate the broader applicability of the approach.
Soler et al. (Thu,) studied this question.