Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting (ZFS) energies of spin qubits in semiconductors that frequently...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2020-04-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.022024 |