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Computational Chemistry

Educational codes and packages that help students learn electronic structure theory by doing and by example.

Story

This theme collects transparent implementations of computational chemistry methods. The projects are meant to make difficult ideas inspectable: powerful enough to run meaningful examples, but modular enough to take apart and study piece by piece.

Projects in This Theme

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dftcxx

C++ DFT program for educational purposes. Implements density functional theory from the ground up with a focus on clarity and correctness.

dft quantum-chemistry electron-density

C++ 63 Computational Chemistry

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pyqint

Python package for calculating one- and two-electron integrals using Gaussian-type orbitals. Foundation for many quantum chemistry workflows.

hartree-fock gaussian-type-orbitals molecular-integrals quantum-chemistry

Python 58 Computational Chemistry

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hfcxx

Restricted Hartree-Fock program in C++ using Gaussian-type orbitals. Computes energies and electron densities for small molecules.

hartree-fock quantum-chemistry electron-density

C++ 34 Computational Chemistry

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pypwdft

Python plane-wave density functional theory code for educational purposes, accompanying lecture notes on plane-wave DFT.

density-functional-theory planewave-basis electronic-structure

Python 33 Computational Chemistry

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pydft

Localized-orbital DFT in pure Python — implements the full SCF procedure with Gaussian-type orbitals, designed for teaching and exploration.

density-functional-theory gaussian-type-orbitals quantum-chemistry

Python 20 Computational Chemistry

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sphecerix

Rotation of spherical harmonics using Wigner-D matrices — an essential building block for angular momentum theory in quantum chemistry.

spherical-harmonics wigner-d-matrix

Python 17 Computational Chemistry

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wavefuse

Gray-Scott reaction-diffusion system simulated in 3D using CUDA. Generates intricate Turing-like chemical patterns at GPU speed.

cuda gray-scott-model reaction-diffusion finite-difference

C 12 Computational Chemistry

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turing

C++ implementation of Turing pattern generation via reaction-diffusion equations — a clean model of biological morphogenesis.

reaction-diffusion turing-patterns simulation

C++ 11 Computational Chemistry

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pylebedev

Python library for Lebedev quadrature points and weights on the unit sphere — used for accurate numerical integration in quantum chemistry.

lebedev quadrature unit-sphere

Python 9 Computational Chemistry

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lafluxxy

Simulation environment for reaction-diffusion processes in maze geometries — explores how chemical patterns form within constrained spaces.

reaction-diffusion simulation

C++ Computational Chemistry

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lennard-jones-live-simulator

Interactive live Lennard-Jones molecular dynamics simulator for educational purposes. Watch particles self-organize in real time.

lennard-jones molecular-dynamics simulation

C++ Computational Chemistry

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