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scf-xn-testsuite
Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to convergedensity2potential
Find the Kohn-Sham potential that generates a given reference (exact) densitycask
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 1Dcellular-automata
One-dimensional cellular automatacurvilinear-coordinates
Notebook for visualising custom curvilinear coordinate systemshexagon
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 setLove Open Source and this site? Check out how you can help us