Density functional theory

1. What is meant by density functional theory?
2. What is density functional theory for Beginners?
3. Why do we use density functional theory?
4. Is density functional theory exact?

What is meant by density functional theory?

Density functional theory (DFT) is a quantum-mechanical (QM) method used in chemistry and physics to calculate the electronic structure of atoms, molecules and solids. It has been very popular in computational solid-state physics since the 1970s.

What is density functional theory for Beginners?

Density functional theory (DFT) is a quantum-mechanical atomistic simulation method to compute a wide variety of properties of almost any kind of atomic system: molecules, crystals, surfaces, and even electronic devices when combined with non-equilibrium Green's functions (NEGF).

Why do we use density functional theory?

Density functional theory (DFT) is a quantum-mechanical (QM) method used in chemistry and physics to calculate the electronic structure of atoms, molecules and solids. It has been very popular in computational solid-state physics since the 1970s.

Is density functional theory exact?

Density functional theory (DFT) is currently the most popular approach for calculating the electronic structure of molecules and extended materials. (1−3) Although DFT is formally exact, (4) the true functional that maps electron density to electronic energy remains unknown.