The Julia execution client for DEMOS files.

This repository contains DEMOS showcases and information produced in the laser domain (HZDR)

Open-source x-ray Thomson scattering code

Pythonic electronic structure theory.

Python-based Fermi-Löwdin orbital self-interaction-correction

A markup-based typesetting system that is powerful and easy to learn.

The Julia Programming Language

An extensible path integral quantum Monte Carlo code that operates at T ≥ 0

PySCF with auto-differentiation

Finite element methods for electronic structure calculations on small systems

Computational chemistry with free and open source software

n2p2 - A Neural Network Potential Package

Machine Learning library for educational purpose.

Machine Learning library for educational purpose.

All Algorithms implemented in Python

Simulation for Chemistry

A repository for quantum chemistry basis sets

short wrapper in python to allow calculation of XC energy density for GGA and LDA functionals using libxc

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

1D density functional theory code in Python

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

My Library about Technical Books

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

JDFTx: software for joint density functional theory

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

Draft for my book about implementing density functional theory