HybridCAMParameters

HybridCAMParameters

Section Hamiltonian::XC
Type block

This variable specifies the $\alpha, \beta, \omega$ parameters for CAM-type hybrid functionals. Octopus applies exact exchange with the attenuated interaction $\alpha/r + \beta,{\rm erfc}(\omega r)/r$, or equivalently $4\pi/G^2 [\alpha + \beta\exp(-G^2/(4\omega^2))]$ in reciprocal space. Thus $\alpha$ is the full-range exact-exchange fraction, and $\beta$ is the additional short-range screened exact-exchange fraction. Defaults are zero.

HSE06 corresponds to: %HybridCAMParameters 0.0 | 0.25 | 0.11 % The parameters 0.25 | 0.0 | 0.11 instead define a 25% full-range hybrid and are not equivalent to HSE06.

 if(parse_block(namespace, 'HybridCamParameters', blk) == 0) then