Density functional theory

@article{Orio2009DensityFT,
  title={Density functional theory},
  author={Maylis Orio and Dimitrios A Pantazis and Frank Neese},
  journal={Photosynthesis Research},
  year={2009},
  volume={102},
  pages={443 - 453}
}
Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point where predicted properties of reasonable to high quality can be obtained. Thus, DFT studies can complement experimental investigations, or even venture with some confidence into experimentally unexplored territory. In the present contribution, we provide an overview of the properties that can be calculated with DFT, such as… CONTINUE READING

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