Density Functional Theory (DFT)
Molecular orbitals, HOMO-LUMO gap, electron density
Parameters
🔬 PySCF
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Molecule 3D Structure
Molecular Orbital Energy Levels
Electron Density on Atoms (Mulliken)
Self-Assessment
Q1. DFT = Density Functional Theory. What does "Density" mean?
A
Material density (g/cm³)
B
Electron density ρ(r)
C
Number of atoms
D
Energy density
Q2. Who received the Nobel Prize for DFT?
A
Albert Einstein
B
Erwin Schrödinger
C
Walter Kohn
D
Niels Bohr
Q3. HOMO stands for:
A
Highest Occupied Molecular Orbital
B
Lowest Occupied Molecular Orbital
C
Highest Unoccupied Orbital
D
Hamiltonian Operator
Q4. Main advantage of DFT over classical quantum mechanical methods?
A
More accurate
B
Simpler formulas
C
Only calculates nuclei
D
3 dimensions instead of 3N — much faster computation