⚛️ A module for solving and visualizing the Schrödinger equation.

Quantum Package : a programming environment for wave function methods

A reference implementation for a quantum virtual machine in Python

Modeling and Crystallographic Utilities

Set of quantum chemistry programs and libraries

Hydrogen wavefunction modeling and electron probability density plots

2D 3D Time independent FDM Schrodinger equation solver for arbitrary shape of well

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

FDF files for relaxation, PDOS and Denchar calculations in SIESTA 4.0.2 version as well as 4.1v and PSML supported version

Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum

A wave function tunneling across a barrier

Time-evolution of a wavefunction using a Krylov subspace expansion

Make interactive scatterplots of atomic orbitals and animate them.

A quantum wave function evolution simulator.

Program for calculating the energies of the eigenstates of hydrogen, as well as writing the specified (radial) wavefunction to a .txt file. This is my solution to a homework problem in computational atomic physics.

Visualization with animation and interactive plot

pythonic way

A Rust module for manipulating VASP WAVECAR.

Artificial neural networks applied as molecular wave function solvers

Continuous symmetry measures (CSM) of electronic wave function