Tutorial 20. Interactive tutorial -- Making/reading scientific plots with less ambiguity

Learning objectives

• Recognize how the axis scale type, axis range, and other parameters can influence the appearance of a scientific plot.
• Tips for reading figures/ plotting figures with less ambiguity.

Tutorial 19. Interactive -- Solve 1D Schrödinger equation numerically as a finite difference boundary value problem

Learning objectives

• Learn the numerical algorithm for solving Schrödinger equation as a 1D boundary value problem
• Apply the algorithm to solve 1D Harmonic Oscillator

Learning objectives

• Learn to create static graphs with molecule structure labeled with arrows that represent some interesting vectors, such as normal modes, energy gradients, and even non-adiabatic coupling vectors.
• Learn to create animations of molecular vibration in given the normal mode vector

Tutorial 17. Interactive -- 2D harmonic potential

Learning objectives

• Learn to plot 3D graph to visualize potentials in multidimensional space
• Play around with the generalized force constants of 2D harmonic potential to understand how the diagonal and off-diagonal elements influence the shape of the potential

Tutorial 16. Interactive -- Morse Potential and diatomic spectrum database

Learning objectives

• Learn basics about maniputlating datasets with the python package, Pandas
• Learn to fit Morse potential based on experimental vibrational spectrum data
• Try the interactive python code to visualize the Morse potential of low-lying electronic states of diatomic molecules

Tutorial 15. Interactive -- Solve Schrödinger Eq Numerically with Numerov method

Learning objectives

• Learn the basics about Numerov method
• Try the interactive python code to solve particle in a box problem numerically
• Understand how grid size can influence the accuracy of grid-based methods.

Tutorial 14. Math courses/books useful for theo/comp chem students.

Learning objectives

• Learn about a few math books/courses that may be useful for theo/comp chem graduate students.
• Let’s talk about the fear of missiong out (FOMO) on math courses.

Tutorial 13. Interactive -- Harmonic Oscillator in 1D

Learning objectives

• Try the interactive python code to plot the wave function of Harmonic Oscillator (1D).
• Play with the different parameters and try answering the questions asked at the end of this tutorial.

Tutorial 12. Interactive -- Particle in a box in 1D

Learning objectives

• Try the interactive python code to plot the 1D particle in a box wave function.
• Observe the change of the wave function with different box lengths and quantum numbers.

Tutorial 11. Interactive tutorial -- Ultraviolet Catastrophe

Learning objectives

• Try the interactive python code to plot the blackbody radiation curve with classical and Planck’s formula.
• Learn the history of “ultraviolet catastrophe” and the birth of quantum mechanics

Tutorial 10. Multilingual in programming?

Learning objectives

• Get some tips about learning programming as a beginner in computational chemistry.
• Topics:
1. The first language to learn?
2. From one to more?
3. More isn’t always better

Tutorial 8. Automating tasks in the shell

Learning objectives

• Utilize bash to run for loops and if conditions
• Edit text with sed

Tutorial 5. Online Resources to Learn Machine Learning

Learning objectives

• Locate the online resources for learning machine learning.

Tutorial 4. Jupyter notebook for computational chemistry

Learning objectives

• Get familiar with different ways to run python
• Learn to run Jupyter Notebook from remote cluster through port forwarding

Tutorial 3. Basics of running TeraChem

Learning objectives

• Run a simple GPU-based quantum chemistry calculation
• Get familiar with running calculations on computer clusters

Tutorial 2. Visualize molecular structures

Learning objectives

• Learn to visualize molecular structures for molecular simulation.
• Topics:
1. Common software for molecular structure visualization.
2. Visualize a static molecule structure.
3. Visualize a trajectory (a moving molecule).

Tutorial 1. Python tutorial for quantum chemistry simulation

Learning objectives

• Learn basic python scripting to run a quantum chemistry simulation from scratch
• Topics:
1. Geometry generation
2. Input file generation
3. Output file processing

Tutorial 0. Basics of running molecular simulation

Learning objectives

• Run a simple quantum chemistry calculation
• Understand the different aspects a researcher can contribute to a computational project.