mfherbst/SelfConsistentField.jl mfherbst/SelfConsistentField.jl

  • This repository has been archived on 06/Oct/2022
  • Stars
    star
    4
  • Rank 3,304,323 (Top 66 %)
  • Language
    Julia
  • License
    Other
  • Created over 6 years ago
  • Updated over 5 years ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
mfherbst/SelfConsistentField.jl
github

mfherbst

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

A Julia toolbox for coding self-consistent field algorithms

More Repositories

1

bash-course

Material for the advanced bash scripting course at Heidelberg University
Shell
40
star
2

course_julia_day

Notes for getting to know the Julia programming language in one day.
Jupyter Notebook
36
star
3

juliacon_dft_workshop

A mathematical look on density-functional theory and DFTK
Jupyter Notebook
30
star
4

awk-course

Material for the "Introduction to awk programming" course at Heidelberg University
Awk
24
star
5

2022-rwth-julia-workshop

Material for the RWTH Julia workshop on 17th and 18th February 2022
Jupyter Notebook
15
star
6

AtomsIO.jl

Standard input/output package for AtomsBase-compatible structures
Julia
11
star
7

down-frab-videos

Download videos and lecture attachments from CCC events
Python
11
star
8

aachen_introduction_dftk

A short lecture introducing plane-wave DFT methods and DFTK
Jupyter Notebook
9
star
9

2023-rwth-dft-hackaton

RWTH Aachen physical chemistry DFT hackaton
Jupyter Notebook
6
star
10

2022-sustech-julia-workshop

Material for the SUStech Julia workshop from 5th till 7th October 2022
Jupyter Notebook
6
star
11

julia-one-hour-intro

Jupyter Notebook
6
star
12

DFTK-benchmark

Julia
5
star
13

look4bas

Interactively search for Gaussian basis sets
Python
5
star
14

ReducedBasis.jl

Reduced basis methods for parametrised eigenproblems
Julia
5
star
15

ctx

Key-value C++ datastructures for organised hierarchical storage
C++
3
star
16

ObaraSaika.jl

Julia implementation of the Obara-Saika approach to computing Gaussian integrals for Quantum chemistry
Julia
3
star
17

cvs-relaxation-scripts

Scripts and supporting information for my joint paper with Thomas Fransson on relaxing the CVS approximation
Python
3
star
18

dftk-workshop-material

Jupyter Notebook
3
star
19

ASEconvert.jl

Julia
2
star
20

DFTK_thread_timings

Julia
2
star
21

dissertation

LaTeX code for my PhD thesis in electronic structure theory
TeX
2
star
22

error-atomistic-simulations

Errors in first-principle atomistic simulations
2
star
23

supporting-ldos-preconditioning

Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory
Julia
2
star
24

AtomsView.jl

Visualising AtomsBase-compatible structures
Julia
2
star
25

asedftk

ASE-compatible calculator for DFTK
Julia
2
star
26

cmake-bundled-boost-python

Easily integrate boost-python as a bundled repository into a project build from CMake.
C++
1
star
27

exercise-sheets

Shell
1
star
28

DFTK-materialsproject

Replicate materialsproject data as good as we can with DFTK
Julia
1
star
29

pammap

A tree-like string-value map for supplying parameters to a program
C++
1
star
30

PlaneWaveToyPrograms.jl

Some examples and test codes to play with plane-wave discretisations in Julia
Jupyter Notebook
1
star
31

inria-devmeetup-julia-overview

Inria Paris developer meetup julia overview presentation
Jupyter Notebook
1
star