Category: Computer Science
Blog Entry © Thursday, November 14, 2024, by James Pate Williams, Jr.
Blog Entry © Wednesday, November 6, 2024, by James Pate Williams, Jr. Particle in a Finite Spherical Three-Dimensional Potential Well
The Bessel functions are from A Numerical Library in C for Scientists and Engineers (c) 1995 by H. T. Lau, PhD.
Blog Entry © Friday, November 1, 2024, by James Pate Williams, Jr. Calculation of the Overlap Matrix for the Water Molecule (H2O) Using a Contracted Set of Gaussian Orbitals
Reference: https://content.wolfram.com/sites/19/2012/02/Ho.pdf
I reproduced most of the computations in the MATHMATICA reference. The water molecule is a planar molecule that lies in the YZ-plane.
Blog Entry © Tuesday, October 29, 2024, by James Pate Williams, Jr. Second Order Quantum Mechanical Perturbation Calculation Part II
Blog Entry © Tuesday, October 29, 2024, by James Pate Williams, Jr. Second Order Quantum Mechanical Perturbation Calculation Part I
Blog Entry (c) Monday, October 28, 2024, by James Pate Williams, Jr. Two Methods of Computing the Gaussian Type Orbital 1s Integrals (Corrected Version)
Blog Entry (c) Sunday, October 27, 2024, by James Pate Williams, Jr. Curve Fitting
Blog Entry (c) Saturday, October 26, 2024, by James Pate Williams, Jr. Interpolation by Polynomials and Cramer’s Rule Calculations of Matrix Determinants and Inverses
Blog Entry (c) Friday, October 25, 2024, by James Pate Williams, Jr. Optimization Methods
The optimization methods that were programmed are the Simplex Algorithm, the Steepest Descent method, and Newton’s Method. The Simplex Algorithm was given to me by Microsoft Copilot. The other two methods are from Elementary Numerical Analysis: An Algorithmic Approach 3rd Edition (c) 1980 by S.D. Conte and Carl de Boor.
Numerical Explorations 