Linear response in a density-functional mixed-basis approach
- 1 August 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 60 (6) , R3709-R3712
- https://doi.org/10.1103/physrevb.60.r3709
Abstract
We present a generalization of density-functional based linear-response calculations of lattice dynamical properties to the case of general energy-independent basis sets. The formalism accounts for the nonorthogonality and atom-position dependence of the basis functions, and is suited for the application of norm-conserving pseudopotentials. We have implemented this scheme in the framework of a mixed-basis pseudopotential technique, which allows an efficient treatment of localized electrons. The accuracy of the present scheme is demonstrated by calculations of the phonon dispersions of the metals Y and Ag.
Keywords
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