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atomic-orbital not orbital
Susi Lehtola
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When are atomic-orbital based (rather than plane-wave) methods appropriate in periodic DFT

For example, GPAW supports both plane-wave and atomic-orbital methods. I know that atomic-orbital methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital based methods.

To be clear I would like to know what types of systems have which pros and cons for both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

Tristan Maxson
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