2. Electron density functional theory (DFT)
This approach, which represents a form of breakthrough innovation compared with previous ones, currently dominates the spectrum of quantum chemistry applications. This success is due to its exceptional accuracy/computation time ratio, since an excellent approximation of the correlation energy is obtained with an O(N 3 ) effort at worst. Thus, in the "state of the art", systems comprising up to 200 to 300 atoms, including 5d transition elements, and several thousand valence electrons, can be studied at the DFT level in just a few tens of hours of computation on a very large-scale microprocessor.
While DFT's forerunners can be traced back to the work of physicists such as Thomas and Fermi (1927), it was the two theorems of Hohenberg and Kohn (1964) that provided its founding foundation, while the method of Kohn and Sham...
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Electron density functional theory (DFT)
Choice of atomic orbitals or basis functions
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