Electronic Structure Calculations with the Exact Pseudopotential and Interpolating Wavelet Basis
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets such as STO or contracted GTO. With another basis or for heavy elements, the pseudopotentials may appear as a practical alternative. Here, we introduce the exact pseudopotential (EPP) to re...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-01-01
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| Series: | Atoms |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2218-2004/11/1/9 |