Articles tagged with #computational chemistry

Scipy Optimization for Chemistry

In this post, we explore how useful Scipy's optimization routines are for chemistry applications.

Lennard Jones Potential

The Lennard-Jones potential is a well studied model potential describing the interaction of molecules. In this post, I will explore parameterizing the Lennard-Jones potential using Quantum Chemistry calculations.

Linear Operators in Python

In this post I will extend the previously presented simple Schrödinger equation solver using the concepts of linear operators and closures.

A Simple Solver In Python

In this post I will present a simple solver of the Schrödinger equation in python based on a real space formulism.