Journal
PHYSICAL REVIEW B
Volume 62, Issue 8, Pages 4899-4905Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.4899
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As the limitations of the plane-wave basis set are creating practical problems it is important to find alternatives without these limitations. In this paper basis sets constructed from numerical atomic-type orbitals are investigated for silicon, carbon, and aluminum. Modest basis sets are found to give accuracies comparable to those found from typical plane-wave simulations for a wide range of coordinations and mechanical properties.
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