python - Computing the Madelung constant - Computational …
2015年5月27日 · I am self teaching myself python and computational physics via Mark Newmans book Computational Physics the exercise is 2.9 of Computational Physics I have to compute the Madelung constant. .
Is this the correct way to calculate the Madelung constant?
2016年1月2日 · I'm trying to compute the Madelung constant of the ZnS lattice. The method is as follows: The lattice is a ...
Need help with the python code: Calculating Madelung constant …
2023年11月8日 · Need help with the code to estimate the Madelung constant for CsCl lattice: Cs at (0,0,0) Cl at (0.5, 0.5, 0.5) Answer: Converged value I am getting is 0.465. However, the correct answer is approxi...
python - Calculating Madelung constant via Ewald summation ...
2023年9月22日 · I am attempting to calculate the Madelung constant for NaCl using an Ewald sum derived by Nijboer. There are other methods and published codes to do this, but I am specifically interested in working within Nijboer's framework for a more complicated problem unrelated to a Madelung constant. Ref: Nijboer, B. R. A., De Wette, F. W. (1957). On the ...
python - Improve Mandelung constant code - Computational …
2019年8月29日 · Madelung Constant is:: -1.7456432959005515 It takes 17.750624418258667 seconds Compared with. Madelung Constant is:: -1.745643295911936 It takes 310.843811750412 seconds from your code. You could also use Numba.
Calculating a 2D Ewald sum for a multipolar expansion
2024年4月2日 · In the past, I have used a similar Ewald sum to correctly calculate Madelung constants, so I think that my overall framework applying these methods numerically is correct. This problem seems so simple (I am just copying someone!) and I am at a loss for what isn't working and why... $\endgroup$ –
Producing random variables with exp. distribution, but I need to …
2022年12月8日 · Need help with the python code: Calculating Madelung constant CsCl crystal structure 0 Auto differentiation with JAX in python and ForwardDiff.jl in Julia give matrices with different values but same structure.
Newest 'computational-chemistry' Questions - Computational …
Need help with the python code: Calculating Madelung constant CsCl crystal structure Need help with the code to estimate the Madelung constant for CsCl lattice: Cs at (0,0,0) Cl at (0.5, 0.5, 0.5) Answer: Converged value I am getting is 0.465 . ...
Questions tagged [computational-physics] - Computational …
2015年6月2日 · Need help with the python code: Calculating Madelung constant CsCl crystal structure Need help with the code to estimate the Madelung constant for CsCl lattice: Cs at (0,0,0) Cl at (0.5, 0.5, 0.5) Answer: Converged value I am getting is 0.465 . ...
python - Help needed in generating a list of radii - Computational ...
2024年5月29日 · I am trying to generate a list of radii between two given points (0 and 1 in this example). Below is my code in Python to generate the list. radii = [] num_of_annuli = 100 annuli_width = 1/num_of_a...