Vogt, Jan-Robert and Wilhelm, Jan and Hehn, Anna-Sophia (2025) Perturbative spin-orbit couplings for the simulation of extended framework materials. JOURNAL OF CHEMICAL PHYSICS, 162 (8): 082502. ISSN 0021-9606, 1089-7690
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A comprehensive description of photo-chemical processes in materials, comprising spin-forbidden processes such as intersystem crossing and phosphorescence, implies taking into account spin-orbit coupling. We present an efficient implementation of a perturbative spin-orbit coupling correction for the Tamm-Dancoff approximation of linear-response time-dependent density functional theory within a mixed Gaussian and plane wave framework relying on spin-orbit coupling corrected pseudopotentials. The implementation is validated for a benchmark set of small aromatic molecules, with mean errors in excitation energies and spin-orbit coupling matrix elements being in the range of 0.1-0.6 eV and 1.0-14.4 cm(-1), respectively, in comparison with density functional theory and density functional theory multi-reference configuration interaction reference results. Computational timings are given for a bismuth-containing metal-organic framework.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL THEORY; APPROXIMATION; PSEUDOPOTENTIALS; DYNAMICS; ZR(IV) |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Jun 2026 05:25 |
| Last Modified: | 18 Jun 2026 05:25 |
| URI: | https://pred.uni-regensburg.de/id/eprint/66933 |
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