1049 lines
26 KiB
Plaintext
1049 lines
26 KiB
Plaintext
#LyX 2.4 created this file. For more info see https://www.lyx.org/
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\pdf_author "Marek Nečada"
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\shortcut idx
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\end_header
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\begin_body
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\begin_layout Section
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Infinite periodic systems
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\begin_inset CommandInset label
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LatexCommand label
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name "sec:Infinite"
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\end_inset
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\begin_inset FormulaMacro
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\newcommand{\dlv}{\vect a}
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\end_inset
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\begin_inset FormulaMacro
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\newcommand{\rlv}{\vect b}
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\end_inset
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\end_layout
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\begin_layout Standard
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Although large finite systems are where MSTMM excels the most, there are
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several reasons that makes its extension to infinite lattices (where periodic
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boundary conditions might be applied) desirable as well.
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Other methods might be already fast enough, but MSTMM will be faster in
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most cases in which there is enough spacing between the neighboring particles.
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MSTMM works well with any space group symmetry the system might have (as
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opposed to, for example, FDTD with cubic mesh applied to a honeycomb lattice),
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which makes e.g.
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application of group theory in mode analysis quite easy.
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\begin_inset Note Note
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status open
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\begin_layout Plain Layout
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Topology anoyne?
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\end_layout
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\end_inset
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And finally, having a method that handles well both infinite and large
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finite system gives a possibility to study finite-size effects in periodic
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scatterer arrays.
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\end_layout
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\begin_layout Subsection
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Formulation of the problem
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\end_layout
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\begin_layout Standard
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Let us have a linear system of compact EM scatterers on a homogeneous background
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as in Section
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\begin_inset CommandInset ref
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LatexCommand eqref
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reference "subsec:Multiple-scattering"
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plural "false"
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caps "false"
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noprefix "false"
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||
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||
\end_inset
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, but this time, the system shall be periodic: let there be a
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\begin_inset Formula $d$
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\end_inset
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-dimensional (
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\begin_inset Formula $d$
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\end_inset
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||
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can be 1, 2 or 3) Bravais lattice embedded into the three-dimensional real
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space, with lattice vectors
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\begin_inset Formula $\left\{ \dlv_{i}\right\} _{i=1}^{d}$
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\end_inset
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, and let the lattice points be labeled with an
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\begin_inset Formula $d$
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\end_inset
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-dimensional integar multiindex
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\begin_inset Formula $\vect n\in\ints^{d}$
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\end_inset
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, so the lattice points have cartesian coordinates
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\begin_inset Formula $\vect R_{\vect n}=\sum_{i=1}^{d}n_{i}\vect a_{i}$
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\end_inset
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.
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There can be several scatterers per unit cell with indices
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\begin_inset Formula $\alpha$
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\end_inset
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||
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from set
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\begin_inset Formula $\mathcal{P}_{1}$
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||
\end_inset
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and (relative) positions inside the unit cell
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\begin_inset Formula $\vect r_{\alpha}$
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\end_inset
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; any particle of the periodic system can thus be labeled by a multiindex
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from
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\begin_inset Formula $\mathcal{P}=\ints^{d}\times\mathcal{P}_{1}$
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\end_inset
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.
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The scatterers are located at positions
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\begin_inset Formula $\vect r_{\vect n,\alpha}=\vect R_{\vect n}+\vect r_{\alpha}$
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\end_inset
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and their
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\begin_inset Formula $T$
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\end_inset
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-matrices are periodic,
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\begin_inset Formula $T_{\vect n,\alpha}=T_{\alpha}$
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\end_inset
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.
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In such system, the multiple-scattering problem
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\begin_inset CommandInset ref
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LatexCommand eqref
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reference "eq:Multiple-scattering problem"
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plural "false"
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caps "false"
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noprefix "false"
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\end_inset
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can be rewritten as
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\end_layout
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||
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\begin_layout Standard
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\begin_inset Formula
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||
\begin{equation}
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\outcoeffp{\vect n,\alpha}-T_{\alpha}\sum_{\left(\vect m,\beta\right)\in\mathcal{P}\backslash\left\{ \left(\vect n,\alpha\right)\right\} }\tropsp{\vect n,\alpha}{\vect m,\beta}\outcoeffp{\vect m,\beta}=T_{\alpha}\rcoeffincp{\vect n,\alpha}.\quad\left(\vect n,\alpha\right)\in\mathcal{P}\label{eq:Multiple-scattering problem periodic}
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\end{equation}
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||
\end_inset
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||
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\end_layout
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||
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||
\begin_layout Standard
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||
Due to periodicity, we can also write
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||
\begin_inset Formula $\tropsp{\vect n,\alpha}{\vect m,\beta}=\tropsp{\alpha}{\beta}\left(\vect R_{\vect m}-\vect R_{\vect n}\right)=\tropsp{\alpha}{\beta}\left(\vect R_{\vect m-\vect n}\right)=\tropsp{\vect 0,\alpha}{\vect m-\vect n,\beta}$
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\end_inset
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.
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Assuming quasi-periodic right-hand side with quasi-momentum
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||
\begin_inset Formula $\vect k$
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||
\end_inset
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,
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\begin_inset Formula $\rcoeffincp{\vect n,\alpha}=\rcoeffincp{\vect 0,\alpha}\left(\vect k\right)e^{i\vect k\cdot\vect R_{\vect n}}$
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||
\end_inset
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, the solutions of
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\begin_inset CommandInset ref
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LatexCommand eqref
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reference "eq:Multiple-scattering problem periodic"
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plural "false"
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||
caps "false"
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noprefix "false"
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||
\end_inset
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||
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will be also quasi-periodic according to Bloch theorem,
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\begin_inset Formula $\outcoeffp{\vect n,\alpha}=\outcoeffp{\vect 0,\alpha}\left(\vect k\right)e^{i\vect k\cdot\vect R_{\vect n}}$
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\end_inset
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, and eq.
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||
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||
\begin_inset CommandInset ref
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LatexCommand eqref
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reference "eq:Multiple-scattering problem periodic"
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||
plural "false"
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||
caps "false"
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||
noprefix "false"
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||
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||
\end_inset
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||
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can be rewritten as follows
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||
\begin_inset Formula
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||
\begin{align}
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\outcoeffp{\vect 0,\alpha}\left(\vect k\right)e^{i\vect k\cdot\vect R_{\vect n}}-T_{\alpha}\sum_{\left(\vect m,\beta\right)\in\mathcal{P}\backslash\left\{ \left(\vect n,\alpha\right)\right\} }\tropsp{\vect n,\alpha}{\vect m,\beta}\outcoeffp{\vect 0,\beta}\left(\vect k\right)e^{i\vect k\cdot\vect R_{\vect m}} & =T_{\alpha}\rcoeffincp{\vect 0,\alpha}\left(\vect k\right)e^{i\vect k\cdot\vect R_{\vect n}},\nonumber \\
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\outcoeffp{\vect 0,\alpha}\left(\vect k\right)-T_{\alpha}\sum_{\left(\vect m,\beta\right)\in\mathcal{P}\backslash\left\{ \left(\vect n,\alpha\right)\right\} }\tropsp{\vect 0,\alpha}{\vect m-\vect n,\beta}\outcoeffp{\vect 0,\beta}\left(\vect k\right)e^{i\vect k\cdot\vect R_{\vect m-\vect n}} & =T_{\alpha}\rcoeffincp{\vect 0,\alpha}\left(\vect k\right),\nonumber \\
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\outcoeffp{\vect 0,\alpha}\left(\vect k\right)-T_{\alpha}\sum_{\left(\vect m,\beta\right)\in\mathcal{P}\backslash\left\{ \left(\vect 0,\alpha\right)\right\} }\tropsp{\vect 0,\alpha}{\vect m,\beta}\outcoeffp{\vect 0,\beta}\left(\vect k\right)e^{i\vect k\cdot\vect R_{\vect m}} & =T_{\alpha}\rcoeffincp{\vect 0,\alpha}\left(\vect k\right),\nonumber \\
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\outcoeffp{\vect 0,\alpha}\left(\vect k\right)-T_{\alpha}\sum_{\beta\in\mathcal{P}}W_{\alpha\beta}\left(\vect k\right)\outcoeffp{\vect 0,\beta}\left(\vect k\right) & =T_{\alpha}\rcoeffincp{\vect 0,\alpha}\left(\vect k\right),\label{eq:Multiple-scattering problem unit cell}
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\end{align}
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||
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||
\end_inset
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||
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so we reduced the initial scattering problem to one involving only the field
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expansion coefficients from a single unit cell, but we need to compute
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the
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\begin_inset Quotes eld
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||
\end_inset
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||
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||
lattice Fourier transform
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||
\begin_inset Quotes erd
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||
\end_inset
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||
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||
of the translation operator,
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||
\begin_inset Formula
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||
\begin{equation}
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||
W_{\alpha\beta}(\vect k)\equiv\sum_{\vect m\in\ints^{d}}\left(1-\delta_{\alpha\beta}\delta_{\vect m\vect 0}\right)\tropsp{\vect 0,\alpha}{\vect m,\beta}e^{i\vect k\cdot\vect R_{\vect m}},\label{eq:W definition}
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\end{equation}
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||
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||
\end_inset
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||
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evaluation of which is possible but quite non-trivial due to the infinite
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lattice sum, so we explain it separately in Sect.
|
||
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||
\begin_inset CommandInset ref
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||
LatexCommand eqref
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||
reference "subsec:W operator evaluation"
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||
plural "false"
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||
caps "false"
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||
noprefix "false"
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||
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||
\end_inset
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||
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||
.
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||
\end_layout
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||
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||
\begin_layout Standard
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||
As in the case of a finite system, eq.
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||
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||
\begin_inset CommandInset ref
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||
LatexCommand eqref
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||
reference "eq:Multiple-scattering problem unit cell"
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||
plural "false"
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||
caps "false"
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noprefix "false"
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||
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||
\end_inset
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||
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can be written in a shorter block-matrix form,
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||
\begin_inset Formula
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\begin{equation}
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\left(I-TW\right)\outcoeffp{\vect 0}\left(\vect k\right)=T\rcoeffincp{\vect 0}\left(\vect k\right)\label{eq:Multiple-scattering problem unit cell block form}
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\end{equation}
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||
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\end_inset
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||
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Eq.
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||
\begin_inset CommandInset ref
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||
LatexCommand eqref
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||
reference "eq:Multiple-scattering problem unit cell"
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||
plural "false"
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||
caps "false"
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||
noprefix "false"
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||
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||
\end_inset
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||
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||
can be used to calculate electromagnetic response of the structure to external
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quasiperiodic driving field – most notably a plane wave.
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However, the non-trivial solutions of the equation with right hand side
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||
(i.e.
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||
the external driving) set to zero,
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||
\begin_inset Formula
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\begin{equation}
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||
\left(I-TW\right)\outcoeffp{\vect 0}\left(\vect k\right)=0,\label{eq:lattice mode equation}
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\end{equation}
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||
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||
\end_inset
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||
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describes the
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\emph on
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lattice modes.
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||
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||
\emph default
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||
Non-trivial solutions to
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||
\begin_inset CommandInset ref
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||
LatexCommand eqref
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||
reference "eq:lattice mode equation"
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||
plural "false"
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||
caps "false"
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||
noprefix "false"
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||
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||
\end_inset
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||
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exist if the matrix on the left-hand side
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||
\begin_inset Formula $M\left(\omega,\vect k\right)=\left(I-T\left(\omega\right)W\left(\omega,\vect k\right)\right)$
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\end_inset
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||
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||
is singular – this condition gives the
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||
\emph on
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||
dispersion relation
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||
\emph default
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||
for the periodic structure.
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||
Note that in realistic (lossy) systems, at least one of the pair
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||
\begin_inset Formula $\omega,\vect k$
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||
\end_inset
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||
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||
will acquire complex values.
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||
The solution
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||
\begin_inset Formula $\outcoeffp{\vect 0}\left(\vect k\right)$
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||
\end_inset
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||
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||
is then obtained as the right
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||
\begin_inset Note Note
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||
status open
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||
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||
\begin_layout Plain Layout
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||
CHECK!
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||
\end_layout
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||
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||
\end_inset
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||
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||
singular vector of
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||
\begin_inset Formula $M\left(\omega,\vect k\right)$
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||
\end_inset
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||
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||
corresponding to the zero singular value.
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||
\end_layout
|
||
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||
\begin_layout Subsection
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||
Numerical solution
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||
\end_layout
|
||
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||
\begin_layout Standard
|
||
In practice, equation
|
||
\begin_inset CommandInset ref
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||
LatexCommand eqref
|
||
reference "eq:Multiple-scattering problem unit cell block form"
|
||
plural "false"
|
||
caps "false"
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||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
is solved in the same way as eq.
|
||
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:Multiple-scattering problem block form"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
in the multipole degree truncated form.
|
||
\end_layout
|
||
|
||
\begin_layout Standard
|
||
The lattice mode problem
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:lattice mode equation"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
is (after multipole degree truncation) solved by finding
|
||
\begin_inset Formula $\omega,\vect k$
|
||
\end_inset
|
||
|
||
for which the matrix
|
||
\begin_inset Formula $M\left(\omega,\vect k\right)$
|
||
\end_inset
|
||
|
||
has a zero singular value.
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||
A naïve approach to do that is to sample a volume with a grid in the
|
||
\begin_inset Formula $\left(\omega,\vect k\right)$
|
||
\end_inset
|
||
|
||
space, performing a singular value decomposition of
|
||
\begin_inset Formula $M\left(\omega,\vect k\right)$
|
||
\end_inset
|
||
|
||
at each point and finding where the lowest singular value of
|
||
\begin_inset Formula $M\left(\omega,\vect k\right)$
|
||
\end_inset
|
||
|
||
is close enough to zero.
|
||
However, this approach is quite expensive, for
|
||
\begin_inset Formula $W\left(\omega,\vect k\right)$
|
||
\end_inset
|
||
|
||
has to be evaluated for each
|
||
\begin_inset Formula $\omega,\vect k$
|
||
\end_inset
|
||
|
||
pair separately (unlike the original finite case
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:Multiple-scattering problem block form"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
translation operator
|
||
\begin_inset Formula $\trops$
|
||
\end_inset
|
||
|
||
, which, for a given geometry, depends only on frequency).
|
||
Therefore, a much more efficient but not completely robust approach to
|
||
determine the photonic bands is to sample the
|
||
\begin_inset Formula $\vect k$
|
||
\end_inset
|
||
|
||
-space (a whole Brillouin zone or its part) and for each fixed
|
||
\begin_inset Formula $\vect k$
|
||
\end_inset
|
||
|
||
to find a corresponding frequency
|
||
\begin_inset Formula $\omega$
|
||
\end_inset
|
||
|
||
with zero singular value of
|
||
\begin_inset Formula $M\left(\omega,\vect k\right)$
|
||
\end_inset
|
||
|
||
using a minimisation algorithm (two- or one-dimensional, depending on whether
|
||
one needs the exact complex-valued
|
||
\begin_inset Formula $\omega$
|
||
\end_inset
|
||
|
||
or whether the its real-valued approximation is satisfactory).
|
||
Typically, a good initial guess for
|
||
\begin_inset Formula $\omega\left(\vect k\right)$
|
||
\end_inset
|
||
|
||
is obtained from the empty lattice approximation,
|
||
\begin_inset Formula $\left|\vect k\right|=\sqrt{\epsilon\mu}\omega/c_{0}$
|
||
\end_inset
|
||
|
||
(modulo reciprocal lattice points
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
TODO write this in a clean way
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
).
|
||
A somehow challenging step is to distinguish the different bands that can
|
||
all be very close to the empty lattice approximation, especially if the
|
||
particles in the systems are small.
|
||
In high-symmetry points of the Brilloin zone, this can be solved by factorising
|
||
|
||
\begin_inset Formula $M\left(\omega,\vect k\right)$
|
||
\end_inset
|
||
|
||
into irreducible representations
|
||
\begin_inset Formula $\Gamma_{i}$
|
||
\end_inset
|
||
|
||
and performing the minimisation in each irrep separately, cf.
|
||
Section
|
||
\begin_inset CommandInset ref
|
||
LatexCommand ref
|
||
reference "sec:Symmetries"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
, and using the different
|
||
\begin_inset Formula $\omega_{\Gamma_{i}}\left(\vect k\right)$
|
||
\end_inset
|
||
|
||
to obtain the initial guesses for the nearby points
|
||
\begin_inset Formula $\vect k+\delta\vect k$
|
||
\end_inset
|
||
|
||
.
|
||
Another, more robust approach is Beyn's contour integral algorithm
|
||
\begin_inset CommandInset citation
|
||
LatexCommand cite
|
||
key "beyn_integral_2012"
|
||
literal "false"
|
||
|
||
\end_inset
|
||
|
||
which finds the roots of
|
||
\begin_inset Formula $M\left(\omega,\vect k\right)=0$
|
||
\end_inset
|
||
|
||
in a given frequency contour.
|
||
\end_layout
|
||
|
||
\begin_layout Subsection
|
||
Computing the Fourier sum of the translation operator
|
||
\begin_inset CommandInset label
|
||
LatexCommand label
|
||
name "subsec:W operator evaluation"
|
||
|
||
\end_inset
|
||
|
||
|
||
\end_layout
|
||
|
||
\begin_layout Standard
|
||
The problem evaluating
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:W definition"
|
||
|
||
\end_inset
|
||
|
||
is the asymptotic behaviour of the translation operator,
|
||
\begin_inset Formula $\tropsp{\vect 0,\alpha}{\vect m,\beta}\sim\left|\vect R_{\vect m}\right|^{-1}e^{i\kappa\left|\vect R_{\vect m}\right|}$
|
||
\end_inset
|
||
|
||
that does not in the strict sense converge for any
|
||
\begin_inset Formula $d>1$
|
||
\end_inset
|
||
|
||
-dimensional lattice.
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
\begin_inset Foot
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
Note that
|
||
\begin_inset Formula $d$
|
||
\end_inset
|
||
|
||
here is dimensionality of the lattice, not the space it lies in, which
|
||
I for certain reasons assume to be three.
|
||
(TODO few notes on integration and reciprocal lattices in some appendix)
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
The problem of poorly converging lattice sums has been originally solved
|
||
for electrostatic potentials with Ewald summation
|
||
\begin_inset CommandInset citation
|
||
LatexCommand cite
|
||
key "ewald_berechnung_1921"
|
||
literal "false"
|
||
|
||
\end_inset
|
||
|
||
.
|
||
Its basic idea is to decompose the divide the lattice-summed function in
|
||
two parts: a short-range part that decays fast and can be summed directly,
|
||
and a long-range part which decays poorly but is fairly smooth everywhere,
|
||
so that its Fourier transform decays fast enough, and to deal with the
|
||
long range part by Poisson summation over the reciprocal lattice.
|
||
The same idea can be used also in this case case of linear electrodynamic
|
||
problems, just the technical details are more complicated than in electrostatic
|
||
s.
|
||
\end_layout
|
||
|
||
\begin_layout Standard
|
||
In eq.
|
||
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:translation operator singular"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
we demonstratively expressed the translation operator elements as linear
|
||
combinations of (outgoing) scalar spherical wavefunctions
|
||
\begin_inset Formula $\sswfoutlm lm\left(\vect r\right)=h_{l}^{\left(1\right)}\left(r\right)\ush lm\left(\uvec r\right)$
|
||
\end_inset
|
||
|
||
, because for them, fortunately, exponentially convergent Ewald-type summation
|
||
formulae have been already developed
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
add refs
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset CommandInset citation
|
||
LatexCommand cite
|
||
key "moroz_quasi-periodic_2006,linton_one-_2009,linton_lattice_2010"
|
||
literal "false"
|
||
|
||
\end_inset
|
||
|
||
and can be applied to our case.
|
||
If we formally label
|
||
\begin_inset Marginal
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
Check signs.
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Formula
|
||
\begin{equation}
|
||
\sigma_{l,m}\left(\vect k,\vect s\right)=\sum_{\vect n\in\ints^{d}}\left(1-\delta_{\vect{R_{n}},\vect s}\right)e^{i\vect{\vect k}\cdot\left(\vect R_{\vect n}-\vect s\right)}\sswfoutlm lm\left(\vect{R_{n}}-\vect s\right),\label{eq:sigma lattice sums}
|
||
\end{equation}
|
||
|
||
\end_inset
|
||
|
||
we see from eqs.
|
||
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:translation operator singular"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
,
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:W definition"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
that the matrix elements of
|
||
\begin_inset Formula $W_{\alpha\beta}(\vect k)$
|
||
\end_inset
|
||
|
||
read
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
\begin_inset Formula
|
||
\[
|
||
W_{\alpha\beta}(\vect k)\equiv\sum_{\vect m\in\ints^{d}}\left(1-\delta_{\alpha\beta}\right)\tropsp{\vect 0,\alpha}{\vect m,\beta}e^{i\vect k\cdot\vect R_{\vect m}},
|
||
\]
|
||
|
||
\end_inset
|
||
|
||
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Formula
|
||
\begin{align*}
|
||
W_{\alpha,\tau lm;\beta,\tau l'm'}(\vect k) & =\sum_{\lambda=\left|l-l'\right|}^{l+l'}C_{lm;l'm'}^{\lambda}\sigma_{\lambda,m-m'}\left(\vect k,\vect r_{\beta}-\vect r_{\alpha}\right),\\
|
||
W_{\alpha,\tau lm;\beta,\tau'l'm'}(\vect k) & =\sum_{\lambda=\left|l-l'\right|+1}^{l+l'}D_{lm;l'm'}^{\lambda}\sigma_{\lambda,m-m'}\left(\vect k,\vect r_{\beta}-\vect r_{\alpha}\right),\quad\tau'\ne\tau,
|
||
\end{align*}
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Marginal
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
Check signs
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
where the constant factors are exactly the same as in
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:translation operator constant factors"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
.
|
||
\end_layout
|
||
|
||
\begin_layout Standard
|
||
For reader's reference, we list the Ewald-type formulae for lattice sums
|
||
|
||
\begin_inset Formula $\sigma_{l,m}\left(\vect k,\vect s\right)$
|
||
\end_inset
|
||
|
||
from
|
||
\begin_inset CommandInset citation
|
||
LatexCommand cite
|
||
key "linton_lattice_2010"
|
||
literal "false"
|
||
|
||
\end_inset
|
||
|
||
rewritten in a way that is independent on particular phase or normalisation
|
||
conventions of vector spherical harmonics.
|
||
\end_layout
|
||
|
||
\begin_layout Standard
|
||
In all three dimensionality cases, the lattice sums are divided into short-range
|
||
and long-range parts,
|
||
\begin_inset Formula $\sigma_{l,m}\left(\vect k,\vect s\right)=\sigma_{l,m}^{\left(\mathrm{S},\eta\right)}\left(\vect k,\vect s\right)+\sigma_{l,m}^{\left(\mathrm{L},\eta\right)}\left(\vect k,\vect s\right)$
|
||
\end_inset
|
||
|
||
depending on a positive parameter
|
||
\begin_inset Formula $\eta$
|
||
\end_inset
|
||
|
||
.
|
||
The short-range part has in all three cases the same form:
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
Check sign of s
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\end_layout
|
||
|
||
\begin_layout Standard
|
||
\begin_inset Formula
|
||
\begin{multline}
|
||
\sigma_{l,m}^{\left(\mathrm{S},\eta\right)}\left(\vect k,\vect s\right)=-\frac{2^{l+1}i}{\kappa^{l+1}\sqrt{\pi}}\sum_{\vect n\in\ints^{d}}\left(1-\delta_{\vect{R_{n}},-\vect s}\right)\left|\vect{R_{n}+\vect s}\right|^{l}\ush lm\left(\vect{R_{n}+\vect s}\right)e^{i\vect k\cdot\left(\vect{R_{n}+\vect s}\right)}\int_{\eta}^{\infty}e^{-\left|\vect{R_{n}+\vect s}\right|^{2}\xi^{2}}e^{-\kappa/4\xi^{2}}\xi^{2l}\ud\xi\\
|
||
+\frac{\delta_{l0}\delta_{m0}}{\sqrt{4\pi}}\Gamma\left(-\frac{1}{2},-\frac{\kappa}{4\eta^{2}}\right)\ush lm\left(\vect{R_{n}+\vect s}\right),\label{eq:Ewald in 3D short-range part}
|
||
\end{multline}
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
NEPATŘÍ TAM NĚJAKÁ DELTA FUNKCE K PŮVODNÍMU
|
||
\begin_inset Formula $\sigma_{n}^{m(0)}$
|
||
\end_inset
|
||
|
||
?
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
Poznámka ohledně zahození radiální části u kulových fcí?
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
The long-range part for cases
|
||
\begin_inset Formula $d=1,2$
|
||
\end_inset
|
||
|
||
reads
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
check sign of
|
||
\begin_inset Formula $\vect k$
|
||
\end_inset
|
||
|
||
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Formula
|
||
\begin{multline}
|
||
\sigma_{l,m}^{\left(\mathrm{S},\eta\right)}\left(\vect k,\vect s\right)=-\frac{i^{l+1}}{\kappa^{d}\mathcal{A}}\pi^{2+\left(3-d\right)/2}2\left(\left(l-m\right)/2\right)!\left(\left(l+m\right)/2\right)!\times\\
|
||
\times\sum_{\vect K\in\Lambda^{*}}\ush lm\left(\vect k+\vect K\right)\sum_{j=0}^{\left[\left(l-\left|m\right|/2\right)\right]}\frac{\left(-1\right)^{j}\left(\left|\vect k+\vect K\right|/\kappa\right)^{l-2j}\Gamma\left(-j,\frac{k^{2}\gamma\left(\left|\vect k+\vect K\right|/\kappa\right)}{4\eta^{2}}\right)}{j!\left(\frac{1}{2}\left(l-m\right)-j\right)!\left(\frac{1}{2}\left(l+m\right)-j\right)!}\left(\gamma\left(\left|\vect k+\vect K\right|/\kappa\right)\right)^{2j+3-d}\label{eq:Ewald in 3D long-range part 1D 2D}
|
||
\end{multline}
|
||
|
||
\end_inset
|
||
|
||
and for
|
||
\begin_inset Formula $d=3$
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Formula
|
||
\begin{equation}
|
||
\sigma_{l,m}^{\left(\mathrm{S},\eta\right)}\left(\vect k,\vect s\right)=\frac{4\pi i^{l+1}}{\kappa\mathcal{A}}\sum_{\vect K\in\Lambda^{*}}\frac{\left(\left|\vect k+\vect K\right|/\kappa\right)^{l}}{\kappa^{2}-\left|\vect k+\vect K\right|^{2}}e^{\left(\kappa^{2}-\left|\vect k+\vect K\right|^{2}\right)/4\eta^{2}}\ush lm\left(\vect k+\vect K\right).\label{eq:Ewald in 3D long-range part 3D}
|
||
\end{equation}
|
||
|
||
\end_inset
|
||
|
||
Here
|
||
\begin_inset Formula $\mathcal{A}$
|
||
\end_inset
|
||
|
||
is the unit cell volume (or length/area in the 1D/2D lattice cases).
|
||
The sums are taken over the reciprocal lattice
|
||
\begin_inset Formula $\Lambda^{*}$
|
||
\end_inset
|
||
|
||
with lattice vectors
|
||
\begin_inset Formula $\left\{ \vect b_{i}\right\} _{i=1}^{d}$
|
||
\end_inset
|
||
|
||
satisfying
|
||
\begin_inset Formula $\vect a_{i}\cdot\vect b_{j}=\delta_{ij}$
|
||
\end_inset
|
||
|
||
.
|
||
The function
|
||
\begin_inset Formula $\gamma\left(z\right)$
|
||
\end_inset
|
||
|
||
used in
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:Ewald in 3D long-range part 1D 2D"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
is defined as
|
||
\begin_inset Formula
|
||
\[
|
||
\gamma\left(z\right)=\left(z-1\right)^{\frac{1}{2}}\left(z+1\right)^{\frac{1}{2}},\quad-\frac{3\pi}{2}<\arg\left(z-1\right)<\frac{\pi}{2},-\frac{\pi}{2}<\arg\left(z+1\right)<\frac{3\pi}{2}.
|
||
\]
|
||
|
||
\end_inset
|
||
|
||
The Ewald parameter
|
||
\begin_inset Formula $\eta$
|
||
\end_inset
|
||
|
||
determines the pace of convergence of both parts.
|
||
The larger
|
||
\begin_inset Formula $\eta$
|
||
\end_inset
|
||
|
||
is, the faster
|
||
\begin_inset Formula $\sigma_{l,m}^{\left(\mathrm{S},\eta\right)}\left(\vect k,\vect s\right)$
|
||
\end_inset
|
||
|
||
converges but the slower
|
||
\begin_inset Formula $\sigma_{l,m}^{\left(L,\eta\right)}\left(\vect k,\vect s\right)$
|
||
\end_inset
|
||
|
||
converges.
|
||
Therefore (based on the lattice geometry) it has to be adjusted in a way
|
||
that a reasonable amount of terms needs to be evaluated numerically from
|
||
both
|
||
\begin_inset Formula $\sigma_{l,m}^{\left(\mathrm{S},\eta\right)}\left(\vect k,\vect s\right)$
|
||
\end_inset
|
||
|
||
and
|
||
\begin_inset Formula $\sigma_{l,m}^{\left(\mathrm{L},\eta\right)}\left(\vect k,\vect s\right)$
|
||
\end_inset
|
||
|
||
.
|
||
\begin_inset Marginal
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
What would be a good choice?
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Marginal
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
I have some error estimates derived in my notes.
|
||
Should I include them?
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
Generally, a good choice for
|
||
\begin_inset Formula $\eta$
|
||
\end_inset
|
||
|
||
is TODO; in order to achieve accuracy TODO, one has to evaluate the terms
|
||
on TODO lattice points.
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\begin_inset Note Note
|
||
status open
|
||
|
||
\begin_layout Plain Layout
|
||
(I HAVE SOME DERIVATIONS OF THE ESTIMATES IN MY NOTES; SHOULD I INCLUDE
|
||
THEM?)
|
||
\end_layout
|
||
|
||
\end_inset
|
||
|
||
|
||
\end_layout
|
||
|
||
\begin_layout Standard
|
||
In practice, the integrals in
|
||
\begin_inset CommandInset ref
|
||
LatexCommand eqref
|
||
reference "eq:Ewald in 3D short-range part"
|
||
plural "false"
|
||
caps "false"
|
||
noprefix "false"
|
||
|
||
\end_inset
|
||
|
||
can be easily evaluated by numerical quadrature and the incomplete
|
||
\begin_inset Formula $\Gamma$
|
||
\end_inset
|
||
|
||
-functions using the series 8.7.3 from
|
||
\begin_inset CommandInset citation
|
||
LatexCommand cite
|
||
key "NIST:DLMF"
|
||
literal "false"
|
||
|
||
\end_inset
|
||
|
||
.
|
||
\end_layout
|
||
|
||
\end_body
|
||
\end_document
|