⚛️ A module for solving and visualizing the Schrödinger equation.

ANI-1 neural net potential with python interface (ASE)

A python script that solves the one dimensional time-independent Schrodinger equation for bound states. The script uses a Numerov method to solve the differential equation and displays the desired energy levels and a figure with an approximate wave function for each of these energy levels.

Une simulation de l'évolution d'un paquet d'onde gaussien

DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electron Schrödinger equation. DeepErwin supports weight-sharing when optimizing wave functions for multiple nuclear geometries and the usage of pre-trained neural network weights to accelerate optimization.

Solving Schrodinger Equation Numerically

Introduction to Quantum Mechanics for Chemists

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

2D Time independent Schroedinger equation solver

Schrodinger-Poisson solver in 1D demonstrator

Artifitial Neural Networks for Solving Ordinary and Partial Differential Equations, in this case, Schrodinger's Equation for One Particle in a 1-Dimentional Box

Hydrogen wavefunction modeling and electron probability density plots

Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

A python script that displays an animation of an electron propagation and its interaction with arbitrary potential. The program solves the two-dimensional time-dependant Schrödinger equation using Crank-Nicolson algorithm.

A Schrödinger-Poisson solver for 2D materials with 1D interfaces (wires)

3D Time independent Schroedinger equation solver

This repository contains Python 3 scripts for simulating the passage of a 2D Gaussian wave packet through a double slit. For this, the 2D Schrödinger equation is solved using the Crank-Nicolson numerical method.

1D Time independent Schroedinger equation solver

Analytical solution to the Time-Dependent Schrodinger equation for a particle in an infinite square well

Augmented Plane Waves (both APW and LAPW), band structure computation