Practical Method for Highly Accurate Large-Scale Surface Calculations

We have developed and tested a practical and accurate version of the linearized muffin-tin orbital (LMTO) technique for surface calculations. We have done this by extending the standard LMTO basis with a small number of independent plane-wave orbital functions. The basic advantage of the LMTO method, small basis size, is thus retained. This implies sufficiently great computational advantages of time and memory so as to extend the range of feasibility for high-quality surface electronic-structure calculations to larger problems (more atoms per two-dimensional cell) than hitherto possible.