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Xavier Andrade edited Sternheimer.tex
over 9 years ago
Commit id: 16db13152e79a974f275abda19e0b73614038895
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perturbative technique, it avoids the use of empty states, and has a
favorable scaling with the number of atoms.
Based on Octopus, we developed Octopus implements a
modified generalized version of the Sternheimer equation that is
able to cope with both static and dynamic response in and out of
resonance~\cite{Andrade_2007}. The method is suited for linear and
non-linear response; higher-order Sternheimer equations can be
obtained for higher-order variations. For second-order response,
however, we
can apply the \(2N\,+\,1\) theorem (also known as Wigner's \(2N\,+\,1\) rule)~\cite{Gonze_1989,Corso_1996} to get the
coefficients directly from first-order response variations.
In the Sternheimer formalism we consider the response to
monochromatic perturbative field \(\lambda
\delta{V}(\vec{r})\cos\left(\omega{t}\right)\). \delta{\hat v}(\vec{r})\cos\left(\omega{t}\right)\). This perturbation induces a variation in the time-dependent Kohn-Sham
(KS) orbitals, that we denote $\delta\varphi_{n}(\vec r, \omega)$. These variations
allows allow us to calculate response
quantities like observables, for example, the frequency-dependent polarization.
In order to calculate the variations of the orbitals we need to solve a linear equation that only depends on the occupied orbitals (atomic units are used throughout)
%\begin{multline}
\begin{equation}
\label{eq:sternheimer}
\left\{H \left\{\hat H - \epsilon_n\pm\omega +
\mathrm{i}\eta\right\}\delta\varphi_{n}(\vec r, \pm\omega) =
-\mathrm{P}_c\,\delta{H}(\pm\omega) -\mathrm{\hat P}_c\,\delta{\hat H}(\pm\omega) \varphi_n(\vec r)
\,,
\end{equation}
%