Journal
PHYSICAL REVIEW B
Volume 81, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.125117
Keywords
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Funding
- ONR [N000147-1-0479]
- NSF [QMHP-0802216]
- Div Of Electrical, Commun & Cyber Sys
- Directorate For Engineering [0802216] Funding Source: National Science Foundation
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We present a full potential linearized method to solve the one-body problem, for example in the local density approximation. A mixed basis of augmented plane waves and generalized muffin-tin orbitals (MTOs) are used for the eigenfunctions. Since MTOs efficiently describe low-energy and localized states, the mixed basis is dramatically more efficient than the linearized augmented plane wave method for a given tolerance. GaAs, MnAs, SrTiO(3), Cu, and the O(2) dimer are used as illustrations.
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