Linearized-augmented-plane-wave method with Car-Parrinello scaling

Results from a projector-basis implementation of the linearized-augmented-plane-wave (LAPW) method for calculating electronic structure are presented. The implementation employs projector-basis functions to couple the plane-wave and augmentation components of the wave function. The resulting method has the same favorable scaling with system size as plane-wave-based methods such as the Car-Parrinello method, but it retains the flexibility of the LAPW basis set. Total-energy calculations for Cu, O, and Mo are used to demonstrate the accuracy of the projector-basis scheme. In addition, timings for supercells containing up to 64 Mo atoms show that the computational efficiency of the method exceeds that of the conventional LAPW method for large systems.