https://adambaskerville.github.io/Dr Adam Luke BaskervilleThe personal website of Adam Luke Baskerville Contains information and T>T blog containing mathematics and science content 2026-04-08T00:06:53+01:00 Adam Baskerville https://adambaskerville.github.io/ Jekyll © 2026 Adam Baskerville /assets/img/favicons/favicon.ico /assets/img/favicons/favicon-96x96.png T>T: On the Use of Fibonacci Lattices for Spherical Point Sets2024-10-03T00:00:00+01:00 2026-04-08T00:06:28+01:00 https://adambaskerville.github.io/posts/SphereSampling/ Adam Baskerville 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 reconstructing ESP surfaces using spherical harmonic coefficients, where the surface needs to be sampled at $N$ points distributed around the molecule. For small angular momentum quantum numbers $l$ the ... T>T: A Modern Implementation of Pekeris’ Helium Calculation2024-08-24T00:00:00+01:00 2026-04-07T10:39:19+01:00 https://adambaskerville.github.io/posts/Pekeris/ Adam Baskerville 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 Neumann about the numerical difficulty of the helium atom. Von Neumann replied with characteristic optimism: “The differential equations which you give as determining the problem of Helium II do not ... T>T: From Grid to Gaussian: Accelerating Molecular Similarity Calculations2024-06-18T00:00:00+01:00 2024-06-18T00:00:00+01:00 https://adambaskerville.github.io/posts/gaussian_approximation/ Adam Baskerville 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, calculating molecular electrostatic potentials, the electric potential energy experienced by a unit positive charge at any point in the space surrounding a molecule, is a common yet computationally intensiv... T>T: Turbocharging AM1BCC Charge Calculations2024-04-23T00:00:00+01:00 2024-04-23T00:00:00+01:00 https://adambaskerville.github.io/posts/am1bcc_speedup/ Adam Baskerville 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 optimisation. The Cause Most AM1BCC bottlenecks come from unnecessary geometry optimisation. AmberTools enables this by default without making it clear, so using standard settings triggers an expensive ... T>T: Buffon's Needle: Estimating π using Toothpicks2024-02-08T00:00:00+00:00 2024-02-08T00:00:00+00:00 https://adambaskerville.github.io/posts/BuffonNeedle/ Adam Baskerville 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 could calculate \(\pi\) by simply dropping toothpicks on the floor? In the 18th century, French mathematician Georges-Louis Leclerc, Comte de Buffon, wondered exactly that. Not with toothpicks specificall...