The personal website of Adam Luke Baskerville Contains information and T>T blog containing mathematics and science content
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. If you ever see me sitting quietly in a corner, I am probably thinking about this problem, or just staring at the wall but hopefully the former. The TLDR of this theorem is: “the ground-state proper...
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 video where it was tested whether a neural network could be trained to predict the structure of the Mandelbrot set. I cannot find this video and only have vague memories of it (as Bob Mortimer once sa...
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 continual learning process which is one of the things I love most about the field. I have been repeatedly guilty of brute-forcing a mathematical derivation to prove it can be done, only to realise later that...
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: Extends RHF to open-shell systems The Integrals at the Heart of Hartree-Fock Theory: You are here If you have read the Hartree-Fock post or the UHF post, you will have seen the Roothaan-Hall equation...
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 in principle photograph. I entered the insane world of chemistry through the side door and found it interesting that chemists speak of electrons being in 1s orbitals, of bonds formed by the overlap o...