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I am attempting to implement a model outlined in this paper:

General magnetostatic shape–shape interactions

Background

This model allows the calculation of magnetostatic interaction energies between objects of arbitrary shape. In the model, an object is defined as a three-dimensional array $D(\pmb{r})$ which is equal to zero where there is not a particle and one where there is, this is called the "shape function". The calculation occurs in Fourier space, the Fourier transform of the shape function is the shape amplitude, $D(\pmb{k})$, a three-dimensional grid with associated three other three-dimensional grids $k_x$, $k_y$, and $k_z$ which assign frequencies in the x, y, and z directions at every grid point in $D(\pmb{k})$. The frequency grids are given by the sequence:

$k^\alpha=\dfrac{2\pi \delta}{L} \left[-\dfrac{L}{2},-\dfrac{L-1}{2},...,\dfrac{L-1}{2},\dfrac{L}{2} \right]$

Where $L$ is the length of a dimension of $D(\pmb{r})$ and $\delta$ is the length of grid point.

With this background, I want to evaluate (7) from the paper:

$E_m(\rho,\pmb{\hat{m}_{1}},\pmb{\hat{m}_{2}})=2\overline{K}_d m_1^\alpha[C(\pmb{\rho})\otimes G(\pmb{\rho})m_2^\beta]$

Where $E_m$ is the magnetostatic interaction energy

$\pmb{\hat{m}_{i}}$ is the unit vector giving the direction of magnetization within an object i and $\alpha/\beta$ are indices referring to the x, y, and z dimensions

$\overline{K}_d$ is the constant containing all of the physical constants associated with the objects

$\otimes$ is the tensor product

The next two terms are more complex. $G(\pmb{\rho})$ is defined as:

$G(\pmb{\rho})=FT_\rho^{-1}[k^\alpha k^\beta]$ where $FT^{-1}$ is the inverse Fourier transform "with respect to the relative position vector $\pmb{\rho}$" and $k^{\alpha/\beta}$ are the frequencies in reciprocal space associated with all points in the three-dimensional grid $D(\pmb{k})$ corresponding to the x, y, or z directions.

Finally, $C(\pmb{\rho})=FT_\rho^{-1}[D_1(\pmb{k})D_2^*(\pmb{k})]$ where the asterisk denotes the complex conjugate and the subscripts refer to particle one and two respectively.

Equation (7) is representation of equation (4)

$E_m=\dfrac{\overline{K}_d}{4\pi^3}Re\left[\int d^3\pmb{k} D_1(\pmb{k})D_1^*(\pmb{k})\times (\pmb{\hat{m}_{1}}\cdot \pmb{\hat{k}}) (\pmb{\hat{m}_{2}}\cdot \pmb{\hat{k}})e^{i\pmb{k}\cdot\pmb{\rho}}\right]$

The variable $\pmb{\rho}$ is just the displacement of the two objects being considered, $\pmb{\rho}=[\Delta x, \Delta y, \Delta z]$ and $Re$ refers to the real part being taken only.

Questions

  1. What does it mean for two tensors to be multiplied together like $D_1(\pmb{k})D_2^*(\pmb{k})$ with no symbol between them? Is this elementwise multiplication, regular matrix multiplication, or something else?

  2. What does the operation $FT_\rho^{-1}$ actually entail? How do I take the Fourier transform of the two shape amplitudes and frequency grids "with respect to" the displacement, $\pmb{\rho}$?

  3. The output of this equation should be a number with units (like joules of electron-volts) yet the tensor product $C(\pmb{\rho})\otimes G(\pmb{\rho})$ is a 3D tensor. How does this turn out to be a number?

Thank you for reading, any help is greatly appreciated.

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1 Answer 1

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My disclaimer is that I'm also struggling with the physics notation. I believe that I understand the mathematical interpretation though. The use of $\alpha,\beta$ makes me believe the tensors are handled by Einstein notation.

Part 1:

With Einstein notation, it stands to reason $D_1(\mathbf{k})D_2^*(\mathbf{k})$ is an elementwise product since there are no indices to reduce. This is a cross-correlation in the Fourier domain, since $\mathbf{k}$ are the frequencies. So $C(\mathbf{\rho})$ is the cross-correlation between object 2 and 1. Do note that order matters with cross-correlation.

Part 2:

The Fourier transform in this paper is the 3d transform. Assuming the spatial domains are orthogonal, then the 3d FT is a tensor of 1d FT's across $x,y,z$. Same for the inverse FT$^{-1}$. The relative position $\mathbf{\rho}$ is in the spatial domain and $\mathbf{k}$ are the frequencies in the Fourier domain. The FT and IFT are transforms from spatial to frequencies and frequencies to spatial, respectively.

Part 3.

According to the paper you linked, $\otimes$ is the convolutional operator. So the dimensionality is preserved in the convolution, $C(\mathbf{\rho})\otimes G(\mathbf{\rho})$. The $m_1^{\alpha}[C(\mathbf{\rho})\otimes G(\mathbf{\rho})]m_2^{\beta}$ can be viewed as $\mathbf{x}^TA\mathbf{x}$, where the indexing of the spatial domains is preserved. Hence, $E_m$ will be a single value.

As an add-on. Equation (7) is the computation in the spatial domain of equation (4), defined in the Fourier domain.

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  • $\begingroup$ Thank you! For part 2 - I think I understand, is the phase shift being incorporated into the inverse FT? So $FT^{-1}_{\pmb{\rho}} [X] = FT^{-1} [X e^{i \pmb{k}\cdot \pmb{m}}]$? For Part 3: Am I mistaken that $m_1^\alpha$ and $m_2^\beta$ are just numbers? I thought they referred to the x, y, or z components of the magnetization vector for each particle. The convolution $C(\rho)\otimes G(\rho)$ would have the dimensions of $G$ or $C$, right? Or am I misunderstanding the convolution operation? $\endgroup$
    – JasonC
    Commented Nov 10, 2023 at 21:18
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    $\begingroup$ Part 2: The integral of equation (4) is the IFT. I don't see any phase shifts, e.g. $e^{i\phi}$. The component $e^{i\mathbf{k\rho}}$ is part of the IFT operator. So $IFT[X] \neq IFT[Xe^{km}],$ you're adding an additional term. Part 3: $\hat{\mathbf{m}}_i$ is a unit vector. Both $\alpha,\beta$ are indices that reduce. So you're reducing on 3 dimensions. You're right, $C(\rho)\otimes G(\rho)$ maintains the same dimensions. But you reduce the dimensions through Einstein notation based on indices $\alpha,\beta$ and the grid. $\endgroup$
    – mculp
    Commented Nov 10, 2023 at 21:28
  • $\begingroup$ I think I am missing something really basic - how is the information about the displacement getting introduced numerically? When evaluating the inverse Fourier transform $C(\pmb{\rho})=FT_\rho^{-1}[D_1(\pmb{k})D_2^*(\pmb{k})]$, the frequency grids are identical for both particles. If the particles have an identical geometry,$D_1(\pmb{k})D_2^*(\pmb{k})=|D(\pmb{k})|^2$. These frequencies would map to the same real coordinates and there is no displacement information in the shape functions. Where is $\pmb{\rho}$ actually introduced? $\endgroup$
    – JasonC
    Commented Nov 11, 2023 at 3:02
  • $\begingroup$ The cross correlation will only be the power spectrum if $D_1 = D_2$. If the two are equal in frequency, then they're equal in position, and vice versa. Even if the magnitudes of each tensor are equal, they will likely have different phase angles. Magnitude is how prominent the Fourier basis is in space, while the phase angles translates the basis. $\endgroup$
    – mculp
    Commented Nov 11, 2023 at 6:47
  • $\begingroup$ Of course, and by the shift theorem a translation in real space is represented in Fourier space as: $f(x-a)=e^{i2\pi(a\cdot k)} F(k)$. So the factor $e^{i(\pmb{\rho}\cdot\pmb{k})}$ is accounting for the displacement of two identical shapes, right? If the shape functions needed to directly contain the separation in their coordinates, i.e. by having your two shapes be displaced on a grid big enough the capture the coordinates of both particles, the computational cost of the calculation would explode as particle separation increased, which wouldn't make sense. $\endgroup$
    – JasonC
    Commented Nov 15, 2023 at 14:56

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