More Like this

1. Topology, Distance, and Orbital Symmetry Effects on Electronic Spin–Spin Couplings in Rigid Molecular Systems: Implications for Long-Distance Spin–Spin Interactions

   https://doi.org/10.1021/acs.jpca.0c06112  

   Wang, Ruobing ; Ko, Chih-Hung ; Brugh, Alexander M. ; Bai, Yusong ; Forbes, Malcolm D. ; Therien, Michael J. ( September 2020 , The Journal of Physical Chemistry A)
2. Calculations of the dominant long-range, spin-independent contributions to the interaction energy between two nonrelativistic Dirac fermions from double-boson exchange of spin-0 and spin-1 bosons with spin-dependent couplings

   https://doi.org/10.1103/PhysRevD.95.096005  

   Aldaihan, S. ; Krause, D. E. ; Long, J. C. ; Snow, W. M. ( May 2017 , Physical Review D)
3. Nonzero spectral gap in several uniformly spin-2 and hybrid spin-1 and spin-2 AKLT models

   https://doi.org/10.1103/PhysRevResearch.3.013255  

   Guo, Wenhan ; Pomata, Nicholas ; Wei, Tzu-Chieh ( March 2021 , Physical Review Research)

   null (Ed.)
4. Spin filtering and spin separation in 2D materials by topological spin Hall effect

   https://doi.org/10.1088/1361-648X/ab926c  

   Zadorozhnyi, Andrei ; Dahnovsky, Yuri ( September 2020 , Journal of Physics: Condensed Matter)

   null (Ed.)
5. Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

   https://doi.org/10.1063/5.0130868  

   Kotaru, Saikiran ; Pokhilko, Pavel ; Krylov, Anna I. ( December 2022 , The Journal of Chemical Physics)

   We present a new implementation for computing spin–orbit couplings (SOCs) within a time-dependent density-functional theory (TD-DFT) framework in the standard spin-conserving formulation as well in the spin–flip variant (SF-TD-DFT). This approach employs the Breit–Pauli Hamiltonian and Wigner–Eckart’s theorem applied to the reduced one-particle transition density matrices, together with the spin–orbit mean-field treatment of the two-electron contributions. We use a state-interaction procedure and compute the SOC matrix elements using zero-order non-relativistic states. Benchmark calculations using several closed-shell organic molecules, diradicals, and a single-molecule magnet illustrate the efficiency of the SOC protocol. The results for organic molecules (described by standard TD-DFT) show that SOCs are insensitive to the choice of the functional or basis sets, as long as the states of the same characters are compared. In contrast, the SF-TD-DFT results for small diradicals (CH 2 , [Formula: see text], SiH 2 , and [Formula: see text]) show strong functional dependence. The spin-reversal energy barrier in a Fe(III) single-molecule magnet computed using non-collinear SF-TD-DFT (PBE0, ωPBEh/cc-pVDZ) agrees well with the experimental estimate. 

   more » « less