Codes

DFTK

Part of my work uses the Density Functional ToolKit DFTK.jl, a Julia package for plane-wave DFT developed mainly by Michael F. Herbst and Antoine Levitt.

Here are some examples of my contributions or research works made with DFTK:

• A Newton algorithm for plane-wave DFT is available in DFTK (see this example from the documentation), the implementation has been possible by the linearisation of the Kohn-Sham equations we performed in our paper on SCF and direct minimization convergence.

• Practical error bounds for interatomic forces in DFT: see the associated example from DFTK documentation or the code to reproduce simulations from the paper.

• Numerically stable and efficient response calculation algorithms are implemented by default in DFTK, the code to reproduce the simulations from the paper is available here.

1D toy model for basis optimization in quantum chemistry

The code to reproduce the simulations from our paper on basis set optimization in quantum chemistry is available here.