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Technique for rapid solution of the APW secular equation

B N Harmon and D D Koelling

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A modification of the standard variational procedure used in the APW method is presented. The new procedure allows rapid solution of the secular equation and yields correctly normalized wavefunctions. Since several minor complications can arise, a detailed description of the method is given.


PACS

71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

Subjects

Condensed matter: electrical, magnetic and optical

Dates

Issue 11 (7 June 1974)



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    B N Harmon and D D Koelling 1974 J. Phys. C: Solid State Phys. 7 L210

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