NickWoods1/curvilinear-coordinates

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Language Mathematica
Created about 5 years ago
Updated about 5 years ago

NickWoods1/curvilinear-coordinates

NickWoods1

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Notebook for visualising custom curvilinear coordinate systems

scf-xn-testsuite

Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge

density2potential

Find the Kohn-Sham potential that generates a given reference (exact) density

cask

Computes the Kohn-Sham total energy for an input X = { Positions, Species, XC } using ultrasoft pseudopotentials and a plane-wave basis set.

cask1d

Quantum Chemistry in 1D

runscf

Python scripts to run CASTEP on a set of input systems (via slurm) and collect convergence data.

cellular-automata

One-dimensional cellular automata

hexagon

Tight-binding and Hubbard model to investigate electronic properties of graphene and graphene-derived nanostructures.

pcask1d

Periodic quantum chemistry in 1D with a plane-wave basis set