The goal of this 3 credit course for Chemistry, Physics and Materials science graduate and undergraduate students is to provide basic knowledge of the theory of materials science and molecular quantum mechanics when it is applied to determine properties (e.g., photoelectron spectroscopy, IR, UV/VIS, NMR, etc...) as well as reactivity and dynamics.
The lectures are scheduled for Mondays 6:00 to 8:50 PM in ENG 215 and will cover "Theory" and "Applications". Theory lectures will treat the theoretical background (formal proofs, derivations and problem solving). Applications lectures will involve learning Linux, BASH scripting, basic Python and practicing concepts of computational chemistry.
Lectures will be divided in two parts: The first part (1.5 hours) will be devoted to the study of theoretical tools at the foundation of quntum chemistry and quantum materials science. The second part of the lectures will be devoted practical applications of the concepts learned during the first part of the lecture and will involve Python coding or training on the use of off-the-shelf electronic structure software.
Join the class Slack channel for asking questions to the instructor and other students in the class
| Lecture | Theory Topic | Practical Topic | Assigments Due |
|---|---|---|---|
| 9/12 | Theory (ch 1) | Python 1 | |
| 9/19 | Theory (ch 2.1, 2.2) | Python 2 | |
| 9/26 | Python 1 | ||
| 10/3 | Theory (ch 2.3) | Gaussian and Amarel | Python 2 and Project abstract |
| 10/10 | Theory (ch 3.1, 3.2) | Python 3 / Gaussian | Revised project abstract |
| 10/17 | Theory (ch 3.3, 3.4) | IQC lectures 1 and 2 | Python 3 |
| 10/24 | |||
| 10/31 | Theory (ch 3.5-8) | IQC lectures 3 and 4 | IQC lecture 2 |
| 11/7 | Theory (ch 4.1) | IQC lecture 5 | IQC lecture 3 |
| 11/14 | Theory (ch 4.2, 4.3) | IQC lecture 6 | IQC lecture 4 |
| 11/21 | Theory (ch 4.4) | Work on project | IQC lecture 5 |
| 11/28 | Theory (ch 4.5, 4.6) | Work on project | IQC lecture 6 |
| 12/5 | Theory (ch 2.4, 5.1) | Work on project | Assigments Due |
| 12/12 | Theory (ch 5.2) | Work on project | Assigments Due |
The midterm exam will be one-hour long and will involve problem solving. It will concern the course material covered until the last lecture before the exam. There will be no final exam for this class.
This project will be either Computational or Theoretical. Title and abstract of the Project need to be agreed upon by Prof. Pavanello no later than lecture 4. The subject of the project should be formulated in collaboration with the student's research advisor.
It will involve using an established computer software (such as Gaussian) to study a chemical reaction or physical process. A 3--5 page report and a presentation on this project will be graded out of 50 points and will constitute the grade associated with the "Project" grade item. Further instructions will be given later.
It will involve coding from scratch in Python one of the a useful feature for materials science and chemistry in a local orbital basis (PySCF), or plane wave basis (Quantum ESPRESSO or QEpy or other platforms) or finite differences basis:
This project also will involve a 3--5 page report preferably on a Jupyter notebook in Markdown language, together with in-line examples of computations run with the computer code as well as a presentation. Alternative computer coding projects can also be considered.
The official course webpage is
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