Quantum Chemistry#

Quantum Mechanics and Spectroscopy. An introduction to quantum chemistry and its applications in spectroscopy and structure and unusual phenomena at the nanoscale. The main course content is conveyed through, and assessed by, Jupyter notebooks, and uses the JupyterBook toolbox. GitHub Classroom is used for assessment.

Overview#

  • Course Introduction video and slides.

  • Learning Objectives:

    • Know, understand, and use the key equations of quantum mechanics for chemical applications

    • Understand and apply the key concepts of quantum chemistry.

    • Read, write, and use common quantum chemical notation.

    • Know the ground-state wavefunctions, eigenenergies, quantum numbers, and selection rules for important exactly-solvable Hamiltonians. Be able to use these systems to (approximately) model real atomic and molecular systems.

    • Know, understand, and apply quantum concepts to atoms & molecules.

    • Know, understand, and apply approximate computational strategies and their associated practical computational methods

Assessment#

  • Assignments are provided via Github Classroom. To learn more about Github Classroom, see our tutorial. Each assignment is graded automatically on GitHub (for correctness and quality)

  • Extra Points may be earned by making pull requests to this repository. The aim is to encourage students who are “formally” taking the course to contribute/refine content that benefits everyone. While all contributions are encouraged, if you wish to ensure that extra credit will be granted, ask for prior approval/guidance from the instructor. More information is available here. Points are earned commensurate with the contribution, so even something as simple as correcting a typographical error in a notebook will receive some reward. New programming assignments and quizzes are especially welcome.

  • Auditing the course is allowed. This course was designed to help self-motivated independent learners. GitHub classroom assignments should be accessible, and auto-graded, without issue. Personal support is, unfortunately but necessarily, much more limited.

Other resources#

  • A curated selection gleaned from the vast amount of relevant material on the internet

Using and Contributing#

  • QC-Devs Code of Conduct: Treat others with respect, kindness, and empathy; assume they’re doing the same. Communicate clearly. Be helpful. Be open. Be nice. If someone says stop; stop.

  • How to Contribute: Contributions are accepted and encouraged! This includes contributions from those who are not formally, or informally, involved/enrolled in the course.

  • CC0 version 1.0 license. But where we have reposted/adapted/linked content from other sources, they retain their own copyright/license.

QC-Edu#

This course is part of the QC-Edu initiative, which is the educational arm of the QC-Devs organization. The goal of QC-Edu is to provide high-quality, open-source educational resources for quantum chemistry and related fields. QC-Edu was envisioned, and is supported, by Farnaz Heidar-Zadeh, Valerii Chuiko, and Paul W. Ayers.