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Xavier Andrade edited Casida, Tamm-Dancoff, and excited-state forces.tex
over 9 years ago
Commit id: 09f4f82b71a7e44ef2efe95172bb537fec18b70d
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where $\hat{v}_{\rm c}$ is the Coulomb kernel, and $\hat{f}_{\rm xc}$ is the exchange-correlation kernel (currently only supported for LDA-type functionals in Octopus).
We do not solve the full equation in Octopus, but provide a hierarchy of approximations. An example calculation for the N$_2$ molecule with each theory level is shown in Table \ref{tab:nitrogen_casida}.
The lowest approximation we use is RPA. The next is the single-pole approximation of Petersilka \textit{et al.} \cite{Petersilka1996},
in which only the diagonal elements of the matrix are considered.
The eigenvectors are simply the KS transitions,
like Like in the RPA case,
as are the the
eigenvectors and dipole matrix
elements,
and elements are simply the
KS transitions. The positive eigenvalues are $\omega_{cv} = \epsilon_c - \epsilon_v + A_{cvcv}$.
This can be a reasonable approximation when there is little mixing between KS transitions,
but generally fails when there are degenerate or nearly degenerate transitions.