Band structure in adaptive curvilinear coordinates

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Abstract
The recently introduced adaptive-coordinate electronic-structure formalism is extended to finite Bloch wave vectors to permit band-structure calculations and more accurate Brillouin-zone sampling in structural energy calculations. Coordinates adapted to minimize the energy of the occupied states are shown to yield an accurate band structure for diamond far up into the conduction bands by comparison with linear augmented plane-wave results. Adaptive coordinate results for the structural properties and charge density of diamond are also reported.