Introduction to Solid State theory, DFT and the APW-method - WIEN 2k
Introduction to Solid State theory, DFT and the APW-method - WIEN 2k
Introduction to Solid State theory, DFT and the APW-method - WIEN 2k
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Linearization of energy dependenceL<strong>APW</strong> suggested byO.K.Andersen,Phys.Rev. B 12, 3060(1975)antibondingcenterbondingk n m[ A ( k ) u ( E , r ) B ( k ) u( E , r )] Y ( rˆ) mn mn mexp<strong>and</strong> u l at fixed energy E l <strong>and</strong>addu l u l/ A lmk , B lm k : join PWs invalue <strong>and</strong> slope General eigenvalue problem(diagonalization) additional constraint requiresmore PWs than <strong>APW</strong>A<strong>to</strong>mic sphereL<strong>APW</strong><strong>APW</strong>PW