Hybrid Functional Electronic Structure

Current status: READY

HSE06 and B3LYP are represented as hybrid functionals.

HSE range separation is

$$\frac{1}{r} = \frac{\mathrm{erfc}(\omega r)}{r} + \frac{\mathrm{erf}(\omega r)}{r}.$$

For HSE06, the implemented QE contract uses exact-exchange fraction 0.25 and screening parameter 0.106 bohr$^{-1}$.

HSE06 SCF and Bands are runtime-validated. Method-specific B3LYP status is retained by the application.

Quantum Studio preflights hybrid k-point capacity and rejects oversized combinations instead of silently changing the user's q mesh or path.