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Implementation of SPME #174

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GardevoirX opened this issue Feb 20, 2025 · 0 comments
Open

Implementation of SPME #174

GardevoirX opened this issue Feb 20, 2025 · 0 comments
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enhancement New feature or request

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@GardevoirX
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The SPME uses a different interpolation scheme from PME, and thus does not have the PME's discontinuity problem in forces.

This is the main reference. The only thing we need to implement is the kernel (the interpolation scheme is already implemented), which reads

$$\hat{G}\left(\mathbf{k}\right) = B\left(\mathbf{k}\right) \tilde{g}\left(\mathbf{k}' \right) \tilde{\gamma} \left(\mathbf{k} ' \right)$$

where $\tilde{g}$ and $\tilde{\gamma}$ are what we already have, so the things left to do are $B$ and $\mathbf{k}'$.

@GardevoirX GardevoirX self-assigned this Feb 20, 2025
@PicoCentauri PicoCentauri added the enhancement New feature or request label Feb 21, 2025
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