T>T: Helium to 60 Significant Figures with FLAKE
TLDR: In this post learn how to calculate a rigorous variational upper bound on the non-relativistic ground-state energy of helium, correct to 60 significant figures, computable on your laptop! Thi...
Dr Adam Luke Baskerville
T>T: Exact Cusp–Tail Density Functional for the Bound Two-Electron Coulomb Series
My background is in physics and when I entered the weird and wonderful world of chemistry, I remember reading about the Hohenberg and Kohn theorem which has been floating around my head ever since....
T>T: Can a Neural Network Predict the Mandelbrot set?
Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: A few years ago I remember watching a YouTube v...
T>T: The First Solution is Rarely the Best: A Lesson in Numerical Integration
If you spend enough time developing scientific software, you eventually learn that the first solution to a problem is rarely the best one. Science, and the code we write to execute it, is a continu...
T>T: The Integrals at the Heart of Hartree-Fock Theory
This post is part of a series on Hartree-Fock theory: Restricted Hartree-Fock in 100 Lines: The original post; recommended reading before this one Unrestricted Hartree-Fock in 100 Lines: Exten...
T>T: The Reality of Electron Density in a World of Orbitals
Orbitals Are Mathematical Pick up almost any introductory chemistry textbook and you will find an orbital depicted as a tangible object: a lobed shape around an atom, a probability cloud you could...
T>T: Unrestricted Hartree Fock Theory In 100 Lines
This post is part of a series on Hartree-Fock theory: Restricted Hartree-Fock in 100 Lines: The original post; start here if new to HF Unrestricted Hartree-Fock in 100 Lines: You are here Th...
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...