I am writing my own (orbital-free, for now) 3D density functional theory code from scratch. It currently works correctly for the simple harmonic oscillator potential $V_\text{ext}(\mathbf r) = \frac12\omega^2 |\mathbf r|^2$, yielding a ground state energy of $\frac32\omega$ (atomic units). I am t...

In this paper, in the first sentence of page no.6723, the authors attribute a particular section of band structure (in momentum space) to the bonds/ atoms in real space. I would like to know methods to find such contributors from real space. My query is particularly related to DFT band structure ...

I am studying the following: Cellular Potts Model Tutorial However, this doesn't say anything about the grid/lattice initialization. How do I initialize the lattice/grid in a Potts Model? I.e., how do I assign initial pixel values before running the Monte Carlo loop?

I am working with Heusler and Half Heusler materials on LAMMPS. Currently the study follows the properties in individual lattice directions such as [100] [110] etc. As of now, I am obtaining the unit cell coordinates from the materials project website and replicating the atoms in the desired dire...