⚛️ A module for solving and visualizing the Schrödinger equation.

Quantum Package : a programming environment for wave function methods

Modeling and Crystallographic Utilities

A reference implementation for a quantum virtual machine in Python

Set of quantum chemistry programs and libraries

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

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

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

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.

Repository of the package Fast Wave

Make interactive scatterplots of atomic orbitals and animate them.

A wave function tunneling across a barrier

Time-evolution of a wavefunction using a Krylov subspace expansion

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

A Rust module for manipulating VASP WAVECAR.

Continuous symmetry measures (CSM) of electronic wave function

Schrödinger-like simulator of quantum computers

Artificial neural networks applied as molecular wave function solvers