Matter Modeling Asked on August 19, 2021
I would like to know what are the different types of pseudopotentials, the pro and cons, and what properties can/cannot be calculated with them?
To add to Nike's list, one should also differentiate between the energy consistent pseudopotentials used in quantum chemistry and the shape consistent pseudopotentials that dominate in the solid state community. Energy consistent pseudopotentials are also shape consistent, while shape consistent pseudopotentials result in much larger errors in the energy than with the energy consistent potentials.
This minireview by Peter Schwerdtfeger might also be useful: ChemPhysChem 12, 3143 (2011).
Answered by Susi Lehtola on August 19, 2021
Since it wasn't available anywhere & took me a few hours, it's an answer rather than question-edit:
Local pseudo-potentials:
Non-local pseudo-potentials:
Generalizations of pseudo-potentials:
Answered by Nike Dattani on August 19, 2021
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