Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients
نویسندگان
چکیده
منابع مشابه
Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients.
This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solvent models are examined. Enforcing a variational ground state energy expression in the state-specific model is found to reduce it to the vertical excitatio...
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15 صفحه اولRepresentation independent algorithms for molecular response calculations in time-dependent self-consistent field theories.
Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigen...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4927167