Simplification of the time-dependent generalized self-interaction correction method using two sets of orbitals: Application of the optimized effective potential formalism
J. Messud, Phuong Mai Dinh, P.‐G. Reinhard, E. Suraud
Abstract
J. Messud, Phuong Mai Dinh, P.‐G. Reinhard, E. Suraud
Abstract
We propose a simplification of the time-dependent self-interaction correction (TD-SIC) method using two sets of orbitals, applying the optimized effective potential (OEP) method. The resulting scheme is called time-dependent ``generalized SIC-OEP.'' A straightforward approximation, using the spatial localization of one set of orbitals, leads to the ``generalized SIC-Slater'' formalism. We show that it represents a great improvement compared to the traditional SIC-Slater and Krieger-Li-Iafrate formalisms.
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We propose a simplification of the time-dependent self-interaction correction (TD-SIC) method using two sets of orbitals, applying the optimized effective potential (OEP) method. The resulting scheme is called time-dependent ``generalized SIC-OEP.'' A straightforward approximation, using the spatial localization of one set of orbitals, leads to the ``generalized SIC-Slater'' formalism. We show that it represents a great improvement compared to the traditional SIC-Slater and Krieger-Li-Iafrate formalisms.
Key concepts: Formalism (music), Rotation formalisms in three dimensions, Atomic orbital, Physics, Slater-type orbital, Configuration interaction, Statistical physics, Linear combination of atomic orbitals