A polynomial Ansatz for norm-conserving pseudopotentials
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfils the same smoothness conditions imposed by the Troullier–Marti...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
Institute of Physics Publishing
2018
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