Density Functional Theory

Quantum Studio exposes DFT workflows without attempting to hide the approximations that define them.

A Kohn–Sham calculation solves a self-consistent one-electron problem of the form

$$\left[-\frac{1}{2}\nabla^2 + V_{\mathrm{eff}}[n](\mathbf r)\right]\psi_i(\mathbf r) = \epsilon_i\psi_i(\mathbf r),$$

with the density reconstructed from the occupied states.

Future concept pages will connect each GUI parameter to the physical and numerical assumption it controls.