Density Functional Theory Post Test

In DFT, the Kohn-Sham equations are used to:

• Solve for the nuclear motion in molecules

• Approximate the total energy using classical mechanics

• Map the many-electron problem into single-electron equations

• Describe the thermal properties of materials

The Kohn-Sham approach in DFT simplifies the problem by introducing:

• Approximate nuclear potentials

• Non-interacting electrons with the same density as the interacting system

• A classical representation of electron motion

• A direct solution to the many-body wavefunction

Which of the following is a limitation of DFT?

• It cannot describe large molecular systems

• The exact exchange-correlation functional is unknown

• It does not handle quantum mechanics

• It only works at absolute zero temperature

In DFT, what is the purpose of the exchange-correlation functional?

• To describe the thermal behavior of electrons

• To account for electron-electron interaction effects

• To calculate atomic masses

• To approximate nuclear forces

Which method is typically used to solve the Kohn-Sham equations in DFT?

• Molecular dynamics simulation

• Self-consistent field (SCF) method

• Variational principle

• Direct numerical integration