Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.

Abstract

In this paper, we present the implementation of efficient approximations to time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation (TDA) for hybrid density functionals. For the calculation of the TDDFT/TDA excitation energies and analytical gradients, we combine the resolution of identity (RI-J) algorithm for the computation… (More)
DOI: 10.1063/1.3533441

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@article{Petrenko2011EfficientTD, title={Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.}, author={Taras Petrenko and Simone Kossmann and Frank Neese}, journal={The Journal of chemical physics}, year={2011}, volume={134 5}, pages={054116} }