Publication: Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation
Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation
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Hernandez-Segura, L. I., & Luber, S. (2025). Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation. Journal of Physical Chemistry. A, 129, 9798–9809. https://doi.org/10.1021/acs.jpca.5c05234
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We report the first implementation of spin-flip time-dependent density functional theory (SF-TDDFT) within the Tamm-Dancoff approximation in the Sternheimer formulation including the use of the noncollinear kernel. The noncollinear kernel was stabilized by introducing a screening method for the numerical integration, realizing a robust scheme of excited energy and gradient calculations of SF-TDDFT using generalized gradient approximation functionals. The implementation is evaluated by benchmark calculations of vertical excitation ener
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Hernandez-Segura, L. I., & Luber, S. (2025). Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation. Journal of Physical Chemistry. A, 129, 9798–9809. https://doi.org/10.1021/acs.jpca.5c05234
