T>T: Unrestricted Hartree Fock Theory In 100 Lines
Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: Happy New Year! One of the most visited posts o...
Dr Adam Luke Baskerville
T>T: On the Use of Fibonacci Lattices for Spherical Point Sets
The Problem I came across an issue on a project I was working on a few years ago which, for whatever reason, popped into my head yesterday whilst building a shed. I was working on a method for rec...
T>T: A Modern Implementation of Pekeris’ Helium Calculation
Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: In 1950, Chaim L. Pekeris wrote to John von Neu...
T>T: From Grid to Gaussian: Accelerating Molecular Similarity Calculations
Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: The Problem In computational chemistry, calcul...
T>T: Turbocharging AM1BCC Charge Calculations
The Problem AM1BCC charge calculations are painfully slow. A single ligand can take minutes instead of seconds, making high-throughput workflows impractical. The culprit? Unnecessary geometry opti...
T>T: Buffon's Needle: Estimating π using Toothpicks
Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: The Problem Have you ever wondered if you coul...
T>T: High-Precision Eigenvalue Computations Made Efficient in C++
The Problem The Schrödinger equation is at the heart of quantum mechanics serving as a foundation for understanding the behavior of subatomic systems. In the context of quantum chemistry we normal...
T>T: Effortless Parallel For Loops in Python
Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: The Problem What is the easiest way to paralle...
T>T: Compiling DearPyGui on Raspberry Pi 32-bit OS
The Problem DearPyGui, available at https://github.com/hoffstadt/DearPyGui, is a robust and speedy Graphical User Interface (GUI) toolkit designed for Python, boasting minimal dependencies. I’ve b...
T>T: LaTeX for Energy Level Transition Diagrams
The Problem During my PhD I worked with chemists who would need to create energy level transition diagrams for use in presentations and publications such as those seen below. This process took t...