Often during the process of innovation and scientific advancement, experimentation is the key to increasing the current knowledge of body. Unfortunately, experimentation can often require extended periods of time as well as monetary resources to perform. The use of computational chemistry can increase the rate of scientific advancement by simulating experimental results, allowing researchers to focus on experiments whose computational counterparts show the greatest promise. Students new to the sciences are often not exposed to these methods due to their complexities. The purpose of this project is to implement the Hartree-Fock method, one type of computational chemistry method, whose programming design will serve to act as a pedagogical tool.
The Hartree-Fock method was implemented within the Python computer language, using the Jupyter Notebook framework. Python is often used for scientific computing purposes as well as being much simpler to understand in comparison to Java and C++, making it ideal for pedagogical purposes. The use of Jupyter Notebook allows the code to be broken up into separate sections with text headings that provide a description of the theory behind the implementation, as well as referencing material in Introduction to Advanced Electronic Structure Theory, by Attila Szabo and Neil S. Ostlund, if students wish to pursue an in-depth discussion of the code’s theory. The project will be expanded in the future to include Density Functional Theory(DFT), a method that uses Hartree-Fock as a foundation and provides more accurate and powerful simulation capabilities designed for research driven applications as opposed to pedagogical use.
Zeri, Gary and LaRue, Jerry, "Hartree-Fock Implementation for Pedagogical & Research Purposes" (2019). Student Scholar Symposium Abstracts and Posters. 326.