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Description
Electronic structure calculations of solids yield a number of wavefunctions typically represented in a large plane-wave basis. Transforming these wavefunctions into a more compact real space basis is crucial for further calculations requiring Fourier interpolations of operators, wavefunction interpolation, localisation of charges and many more. In this talk, I will describe different variations of wannierisation, the standard approach used for localisation of wavefunctions. I will showcase its accuracy for interpolation of band structures but also discuss some limitations this method has for wavefunction interpolation. A different localisation scheme can be derived from the projection of the wavefunctions onto Atomic Orbitals. One can also adapt atomic orbitals for various purposes with different unitary transformations such as Local Orbitals. In this talk, I will describe how to efficiently do both the projection and the transformations, while mentioning the tools our lab has developed for this purpose.
Organised by
Laboratory for Materials Simulations (LMS)
Dr Matthias Krack