Tutorials

Today I’ll briefly review how to set up a steered molecular dynamics calculation in TeraChem. In these steered molecular dynamics calculations, specific atoms (attachment points, APs) are pulled at constant force towards pulling points (PPs) that are some distance in space.

This month marked both the AIChE national meeting in San Francisco’s special symposium that I co-organized called “Applications of DFT+X in catalysis” as well as my first month as an assistant professor.

When we carry out simulations, one of the first things we need to do is to build the molecules that we want to study. This step can be arduous for complex systems where existing experimental structures are not available (i.

We previously looked at vibrational properties of molecules for a number of small molecules. Today, I’ll look at computing infrared spectra of some related molecules. What is the difference between simply looking at vibrational properties versus IR absorption or transmission?

While this month’s tutorial is currently stuck in debugging, here is a list of ten useful things I’ve learned or used in the past few months. Why not share some useful tips you’ve learned with me?

In order to study systems relevant to heterogeneous catalysis, extended supercells of slabs of bulk material must be set up and surrounded by vacuum in order to mimic the properties of an exposed surface.

In today’s quick tip, we’ll go over why and how you may want to parallelize the jobs that you run. There are a number of reasons why you may want to parallelize the jobs that you are running.

Today, I’ll take a brief detour from simulations with Quantum-ESPRESSO to take a general look at handy tools for keeping track of the jobs that we run and collecting simulations results.

Using hydrocarbons, today we’ll go over the basics of constructing and visualizing Maximally localized Wannier functions as a tool for understanding bonding in molecules. All of our calculations use the Wannier90 tool, which has its own tutorials and examples provided with the PW code that you may want to check out as well.

Our next reader’s choice topic is to review simulating K-edge X-ray absorption spectra with Quantum-ESPRESSO. Thanks to everyone who voted for which topic they’d like to see covered. I’d like to encourage you to keep voting, and if you don’t see your preferred topic in the list, you can always suggest it in the “other” option.