The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set
We present an efficient perturbative method to get the response density matrix using localized non-orthogonal basis sets. This scheme is based on the solution of the coupled perturbed self-consistent field equation with the Sternheimer approach, which only requires the occupied states and avoids a s...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2021-01-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0029361 |