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Through the use of perturbation theory, in this work we develop a methodwhich allows for a substantial reduction in the size of the plane-wave basisused in density-functional calculations. This method may be used for bothpseudopotentials and all-electron calculations and is particularly beneficialin the latter case. In all cases, the approach has the advantage of allowingaccurate predictions of transferability errors for any environment. Finally,this method can be easily implemented into conjugate gradient techniques and itis therefore computationally efficient. In this work, we apply this method tostudy high pressure phases of boron. We find that boron undergoes a phasetransition from the icosahedral family to the alpha-orthorhombic structure,both of which are semiconducting. The alpha-orthorhombic structure has lowerenergy than traditional mono-atomic structures, which supports the assertionthat the metallic, and hence superconducting phase, for boron is much morecomplicated than a simple mono-atomic crystal. Moreover, we argue that thebeta-orthorhombic structure could be a candidate for the superconducting phaseof boron.Comment: 16 pages, 15 figure

Ab initioapproach for high-pressure systems with application to high-pressure phases of boron: Perturbative momentum-space potentials