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2020 Furness et al: r$^2$SCAN functional The SCAN functional is the most recent meta-GGA functional constructed from first principles, which satisfies all known bounds. However, SCAN is also numerically pathological: getting converged energies requires huge quadrature grids, and constructing pseudopotentials is difficult. This motivated the construction of ...


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1997 (Marzari & Vanderbilt): MLWF These methods enable a more qualitative view of the electron density by projecting the Bloch wavefunctions into localized Wannier functions [1], which is especially useful when it comes to transition metal systems, but not limited to these. This description enables DFT practitioners to "talk" to the modelling ...


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Conventional implementations of Kohn-Sham DFT scale cubically with system size. This is principally because at some point they: orthonormalise a set of $N$ trial states, each expressed in a basis comprising $M$ basis states; this has a computational cost $O(MN^2)+O(N^3)$ diagonalise a dense Hamiltonian matrix in the subspace of $N$ trial states, which has ...


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2016: Reproducibility of DFT calculations (Lejaeghere et al) Lejaeghere et al.$^1$ compared the calculated values for the equation of states for 71 elemental crystals from 15 different widely used DFT codes employing 40 different potentials. They defined a single parameter, Δ, which allowed the comparison of EOS calculated with different codes, giving a ...


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I have not used MuMax3 before, so I may be missing something, but I think you are overcomplicating things by trying to use a nested loop. It looks like you define a region in one loop and then redefine in another iteration, so its tough to reason out what values you will get. Running the equivalent of your loops in Python, I get 0 (-1.024e-06, -9.64e-07) 1 (-...


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