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Xavier Andrade edited Magnetic response.tex
over 9 years ago
Commit id: 501400039ad4cc24b2ba1a5174e06194e345252a
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\label{eq:mag2}
\delta^2{V}^{\mathrm{mag}} = \frac1{8c^2}(\vec{B}\times{\vec{r}})^2\ .
\end{equation}
As in the electric case with the dipole, the induced magnetic moment
can be expanded in terms of the external magnetic field which, to first
order, reads
%
\begin{equation}
\label{eq:bchi}
m_\ii=m^0_\ii+\sum_\ji\chi_{ij}B^{ext}_\ji\ ,
\end{equation}
%
where \(\vec{\chi}\) is the magnetic susceptibility tensor. The
permanent magnetic moment can be calculated directly from the
ground-state wave-functions as
%
\begin{equation}
\label{eq:magneticmoment}
\vec{m}^0=
\sum_\io\bra{\varphi_\io}\delta\op{\vec{\vv}}^{\mathrm{mag}}\ket{\varphi_{\io}}\ .
\end{equation}
%
For the susceptibility, we need to calculate the first order response
functions in presence of a magnetic field. This can be done in
practice by using the magnetic perturbation, Eq.~(\ref{eq:mag1}), in
the Sternheimer equation, Eqs.~(\ref{eq:sternheimer})
and~(\ref{eq:h1}). Since in this case the perturbation is purely
imaginary\footnote{Since in real space
\(\op{\vec{\pp}}=-\imi\vec{\nabla}\).}, it does not induce a change
in the density and the Sternheimer equation is not
self-consistent.\footnote{This is only valid for a static magnetic
field. If we consider a time-dependent magnetic field a variation in
the density can appear. This is expected, as the variation of the
density and the self-consistency process is necessary to shift from
the Kohn-Sham excitation energies to the real ones.} We label the
variation of the orbital \(\io\) in the direction
\(\ii\) as \(\ket{\delta\varphi_{\io\,,\,\ii}}\). From there, the
magnetic susceptibility tensor \(\vec{\chi}\) is
%
\begin{equation}
\label{eq:susc}
\chi_{ij} = \sum_\io\Big\{
\bra{\varphi_\io}\delta\op{\vv}^{\mathrm{mag}}_\ji\ket{\delta\varphi_{\io\,,\,i}}
+\bra{\delta\varphi_{\io\,,\,i}}\delta\op{\vv}^{\mathrm{mag}}_\ji\ket{\varphi_{\io}}
+\bra{\varphi_\io}\delta^2\op{\vv}^{\mathrm{mag}}_{ij}\ket{\varphi_{\io}}
\Big\}\ .
\end{equation}