Michael F. Herbst

bash-course. Material for the advanced bash scripting course at Heidelberg University

course_julia_day. Notes for getting to know the Julia programming language in one day.

juliacon_dft_workshop. A mathematical look on density-functional theory and DFTK

julia-for-materials. Material of the seminar "Julia for Materials Modelling"

awk-course. Material for the "Introduction to awk programming" course at Heidelberg University

2022-rwth-julia-workshop. Material for the RWTH Julia workshop on 17th and 18th February 2022

AtomsIO.jl. Standard input/output package for AtomsBase-compatible structures

ReducedBasis.jl. Reduced basis methods for parametrised eigenproblems

aachen_introduction_dftk. A short lecture introducing plane-wave DFT methods and DFTK

down-frab-videos. Download videos and lecture attachments from CCC events

dftk-workshop-material. Jupyter Notebook

AtomsView.jl. Visualising AtomsBase-compatible structures

2023-rwth-dft-hackaton. RWTH Aachen physical chemistry DFT hackaton

julia-one-hour-intro. Jupyter Notebook

2022-sustech-julia-workshop. Material for the SUStech Julia workshop from 5th till 7th October 2022

SelfConsistentField.jl. A Julia toolbox for coding self-consistent field algorithms

ASEconvert.jl. Julia

look4bas. Interactively search for Gaussian basis sets

demo-molssi-workshop-dftk. Julia

supporting-my-inversion. Kohn–Sham inversion with mathematical guarantees

juliamolsim-demo. Shell

ObaraSaika.jl. Julia implementation of the Obara-Saika approach to computing Gaussian integrals for Quantum chemistry

cvs-relaxation-scripts. Scripts and supporting information for my joint paper with Thomas Fransson on relaxing the CVS approximation

ctx. Key-value C++ datastructures for organised hierarchical storage

dissertation. LaTeX code for my PhD thesis in electronic structure theory

error-atomistic-simulations. Errors in first-principle atomistic simulations

DFTK_thread_timings. Julia

asedftk. ASE-compatible calculator for DFTK

supporting-ldos-preconditioning. Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory

PWDFT.jl. Plane wave density functional theory using Julia programming language

exercise-sheets. Shell

2024-siamla-minitutorial. SIAM LA 2024 electronic structure minitutorial

CUBE.jl. Julia package to read / save Gaussian CUBE files

DFTK-materialsproject. Replicate materialsproject data as good as we can with DFTK

inria-devmeetup-julia-overview. Inria Paris developer meetup julia overview presentation

PlaneWaveToyPrograms.jl. Some examples and test codes to play with plane-wave discretisations in Julia

cmake-bundled-boost-python. Easily integrate boost-python as a bundled repository into a project build from CMake.

pammap. A tree-like string-value map for supplying parameters to a program