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8. Relating linear-scaling and plane-wave methods

For a number of reasons, it is useful to be able to convert the Kohn-Sham orbitals generated by traditional plane-wave codes into a set of support functions and a density-kernel which can be used as input in a linear-scaling code. One such reason is the need for careful density-matrix initialisation, discussed in section 8.3. For analysis it is also useful to be able to perform the reverse operation of extracting the Kohn-Sham orbitals and occupation numbers from the density-matrix. In this chapter we describe methods for performing both of these operations.


Peter Haynes