I want to teach computational chemistry to elementary students and I should explain this difference with basic words.
""DFT 🆚 MD""
In a oversimplification.
MD deals mostly with ”molecules” in general terms, in particular their dynamics. Here molecules span from atoms, to molecules and larger structures.
DFT deals with the ground state properties of electrons and their total energy When the atomic positions are fixed. DFT can be used to ”inform” MD about the forces between each pair of “molecules”.
Therefore there is not much of a vs, rather than a “with” or “without”.
https://www.quora.com/What-is-the-difference-between-density-functional-theory-and-molecular-dynamics
You could tell them that MD concerns itself with simulating how atoms and molecules move, while DFT concerns itself with the energy and properties that electrons determine for fixed atomic positions. Avoid terms like "dynamics", "functional" or "electronic structure". These might be too complicated for elementary school children. Use "motion", "energy" even "forces" instead.
The DFT method consider the quantum effect of microscopic particles of materials but the MD method not. This is the most essential difference between DFT and MD.
With Molecular Dynamics you think of molecules in a classical way, with them being represented by balls and adding springs and potentials to the mixture to simulate interactions better. You solve the problem by miminizing energy in that context. This works great for optimizing big problems, like protein folding and that type of interactions.
With DFT you think of molecules in a quantum based way, and you focus on the square of the wavefunction (electron density probability) as it is easier to work with and bears the same information about the system as the Wavefunctions. This first-principles-based method is ideal when the problem you are trying to study is directly related to the behaviour of electrons in your system (most of chemistry is).
The following papers isare interesting reviews of DFT enriched with extensive discussion: Article Conceptual density functional theory: status, prospects, issues
Article Conceptual Density Functional Theory
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