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Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals

Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals

We report on a general method for the calculation of the frequency-dependent optical response of clusters based upon time-dependent density functional theory (TDDFT). The implementation is done using explicit propagation in the time domain and a self-consistent program that uses a linear combination of atomic orbitals (LCAO). Our actual calculations …