Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties
Michal Hapka, Katarzyna Pernal, Ewa Pastorczak · 2026
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Description
Michal Hapka, Katarzyna Pernal, and Ewa Pastorczak give a hybrid quantum method a principled way to set its key dial, the range-separation parameter. Their 2026 paper works in multiconfigurational short-range density functional theory, which marries wave function theory with density methods. Rival hybrid tools had grounded tuning rules; this one had only a universal default.
Their scheme enforces the correct fade of the electron cloud at a molecule's edge. From that rule the dial falls out of an ionization energy read from a matrix built on the model. Tested on static and dynamic polarizabilities, in two response variants, the tuned dial clearly beat the default. The authors offer it as the missing protocol for the method.
Catalog record
| CREATOR | Michal Hapka, Katarzyna Pernal, Ewa Pastorczak |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 38 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |