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Abstract:
During the last decade, Density Functional Theory (DFT) based approaches have advanced to the most prominent among first-principles quantum chemical methods. As computationally affordable tools to treat fairly extended systems at the correlated level, they are also of special interest for applications in Medicinal Chemistry (as demonstrated in the Chapters by Rovira, Raber at al. and Cavalli et al. in this book). Several excellent text books and reviews are available as introduction to the basic theory, and to the various flavors of its practical realization (in terms of different approximations for the exchange-correlation functional). The actual performance of these different approximations for diverse chemical and biological systems has been evaluated in a number of contributions. In this Chapter, we will focus on one particular, recently developed DFT-based approach, namely on first-principles (Car-Parrinello) molecular dynamics (CP-MD) and its latest advancements into a mixed quantum mechanical/molecular mechanical (QM/MM) scheme combined with the calculation of various response properties within DFT Perturbation Theory (DFTPT) and Time-Dependent DFT theory (TDDFT).
