Fundamentals of Time-Dependent Density Functional Theory

Volume 837 of the series Lecture Notes in Physics pp 391-400


The Projector Augmented Wave Method

  • Lauri LehtovaaraAffiliated withLaboratoire de Physique de la Matière Condensée et Nanostructures, University Claude Bernard Lyon 1, CNRS

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DFT and TDDFT calculations are computationally intensive, and therefore, many different strategies are employed to reduce the computational burden. As the cost of a (TD)DFT calculation depends heavily on the number of degrees of freedom and active electrons, both should be minimized to speed up calculations while still reproducing the chemical and physical properties of interest.