5. Density Functional Theory (DFT)
The idea of expressing the total energy of a polyelectronic system as a functional of the total electron density was introduced by L.H. Thomas and E. Fermi . Recall that a functional is an application that associates a number with a function. But it wasn't until 1964 that Hohenberg...
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Density Functional Theory (DFT)
Solvatation, QM/MM calculations and molecular dynamics
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