The underlying theories of quantum chemistry combine elements of modern physics and advanced mathematics. The need to tie these challenging concepts with aspects of computer science to conduct computational chemistry give rise to perceived barriers in terms of who can participate. However, computational chemistry offers researchers a platform to conduct state-of-the-art research aimed at high-impact problems of broad societal and fundamental interest. Furthermore, practitioners of computational chemistry gain highly valued transferable skills such as data analysis, programming, and high-performance computing workflow. Breaking down the perceived barriers to pursuing computational chemistry broadens participation and brings forward more research to drive the chemical sciences. In this talk, fundamentals of quantum chemistry are described using minimal prerequisite knowledge. The translation of solving the Schrodinger equation on paper for exactly solvable problems to numerical solutions for chemical systems is presented. Open-source software and free learning resources are identified and shared. Outcomes of small class research projects (conducted by previously inexperienced practitioners) are presented.

Quantum chemistry on the computer: The terminal is a window to a new world

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.