DFT

Library for TDDFT numerical simulations on HPC and GPUs

Automatization for adsorbing molecules on surfaces and screening the different adsorption modes and molecular configurations.

Exploring Discrete Fourier Transforms in C++23, see rendered output: https://dft.germs.dev/

providing automated workflow for materials simulation like electronic structure, md, fem.

GPAW Tutorial with ASE, for surface catalysis and X-ray spectroscopy calculations.