Rewrite Ewald intro.
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@ -953,8 +953,8 @@ literal "false"
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basic idea can be used as well, resulting in exponentially convergent summation
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formulae, but the technical details are considerably more complicated than
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in electrostatics.
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For the scalar Helmholtz equation in three dimensions, the formulae were
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developed by Ham & Segall
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For the scalar Helmholtz equation in three dimensions, the formulae for
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lattice Green's functions were developed by Ham & Segall
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\begin_inset CommandInset citation
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LatexCommand cite
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key "ham_energy_1961"
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@ -988,10 +988,28 @@ literal "false"
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\end_inset
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.
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We will not rederive the formulae here, but for reference, we restate the
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results in a form independent upon the normalisation and phase conventions
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for spherical harmonic bases (pointing out some errors in the aforementioned
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literature) and discuss some practical aspects of the numerical evaluation.
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\end_layout
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\begin_layout Standard
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For our purposes we do not need directly the lattice Green's functions but
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rather the related lattice sums of spherical wavefunctions defined in
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\begin_inset CommandInset ref
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LatexCommand eqref
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reference "eq:sigma lattice sums"
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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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, which can be derived by an analogous procedure.
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Below, we state the results in a form independent upon the normalisation
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and phase conventions for spherical harmonic bases (pointing out some errors
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in the aforementioned literature) and discuss some practical aspects of
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the numerical evaluation.
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The derivation of the somewhat more complicated 1D and 2D periodicities
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is provided in the Supplementary Material.
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\begin_inset Note Note
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status open
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@ -1001,7 +1019,7 @@ Tady ještě upřesnit, co vlastně dělám.
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\end_inset
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\end_layout
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\begin_layout Standard
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@ -596,6 +596,10 @@ noprefix "false"
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\end_inset
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, we have
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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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\begin_inset Marginal
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status open
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@ -607,6 +611,11 @@ Check this carefully.
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\end_inset
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\end_layout
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\end_inset
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\begin_inset Formula
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\begin{multline}
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\left(\groupop g\vect E\right)\left(\omega,\vect r\right)=\sum_{\tau=1,2}\sum_{l=1}^{\infty}\sum_{m=-l}^{+l}\sum_{m'=-l}^{l}\left(\rcoeffptlm p{\tau}lmD_{m',\mu'}^{\tau l}\left(g\right)\vswfrtlm{\tau}l{m'}\left(\kappa\left(\vect r-R_{g}\vect r_{p}\right)\right)\right.+\\
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