XCKernelLRCAlpha

XCKernelLRCAlpha

Section Hamiltonian::XC
Type float
Default 0.0

Set to a non-zero value to add a long-range correction for solids to the kernel. This is the $\alpha$ parameter defined in S. Botti et al., Phys. Rev. B 69, 155112 (2004). The $G = G^\prime = 0$ term $-\alpha/q^2$ is taken into account by introducing an additional pole to the polarizability (see R. Stubner et al., Phys. Rev. B 70, 245119 (2004)). The rest of the terms are included by multiplying the Hartree term by $1 - \alpha / 4 \pi$. The use of non-zero $\alpha$ in combination with HamiltonianVariation = V_ext_only corresponds to account of only the $G = G^\prime = 0$ term. Applicable only to isotropic systems. (Experimental)

 call parse_variable(namespace, 'XCKernelLRCAlpha', M_ZERO, xcs%kernel_lrc_alpha)