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7 votes

How to calculate a structure factor from a radial distribution function?

Without data to test exactly what you are doing it's difficult to say for absolute certain, but it looks to me that your main problem is that your first equation, the equation you are using for your ...
Ian Bush's user avatar
  • 774
7 votes

Analytical expression for an atomic lattice "muffin-tin" potential for purposes of illustration and simple scattering calculations

The Augmented Plane Wave (APW) method, and by extension Linearly-Augmented Plane Wave method are both generalizations of the Muffin Tin Approximation. In both the APW and LAPW methods, the potential $...
wyphan's user avatar
  • 469
6 votes

Why do neutrons scatter from carbon when its nucleus has no magnetic moment?

Your assumption that neutron-nucleus scattering is primarily via magnetic interaction is not correct. Neutron-nucleus scattering is primarily from the strong interaction, which is (as its imaginative ...
rob's user avatar
  • 175
5 votes

Why do neutrons scatter from carbon when its nucleus has no magnetic moment?

There are a few possibilities (the relevant importance of each probably varies depending on the type of scattering and the material). Even for pure C12, neutrons can scatter off unpaired electrons, ...
taciteloquence's user avatar
5 votes

Simulated low energy electron diffraction (LEED) patterns

Partial answer, somewhat link-only... The website of Prof. Michel A. Van Hove, Emeritus Chair Professor in Physics and Ex-Director, Institute of Computational and Theoretical Studies, Hong Kong ...
uhoh's user avatar
  • 2,034
4 votes

Overview of how self-consistent dynamical low-energy electron diffraction simulations are performed

I have done computational fitting of LEED-IV in the past using an older code and, yes, you are correct. You can do these optimizations on a workstation now for small systems, although I don't ...
Franziska Heß's user avatar
1 vote

Error when using pycotem to index an electron diffraction pattern?

The corresponding issue for this was closed on Github. According to the package author, mompiou: It seems to me that the error comes from the fact that you forgot to select a measurement in the ...

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