Spin-adapted TDDFT is formulated from tensor EOM RPA with Wigner-Eckart decoupling and hybrid functionals to restore spin degeneracy, demonstrated via benchmarks on Cr2 and phenol O-H intersections.
Spin-Adapted TDDFT
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abstract
Linear-response TDDFT is widely used for excited states but suffers from spin contamination in spin-conserving and spin-flip channels. Spin-adapted RPA was developed using tensor equation-of-motion and applying the Wigner-Eckart theorem with tensor decoupling. Casting the RPA Fock matrix and kernels as energy derivatives gives a TDDFT extension. To restore spin-component degeneracy, we use hybrids combining HF exchange with spin-unpolarized pure XC parts. Benchmarks, Cr$_2$ dissociation, and phenol O-H conical intersections demonstrate the method.
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physics.chem-ph 1years
2026 1verdicts
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Spin-Adapted TDDFT
Spin-adapted TDDFT is formulated from tensor EOM RPA with Wigner-Eckart decoupling and hybrid functionals to restore spin degeneracy, demonstrated via benchmarks on Cr2 and phenol O-H intersections.