One of the primary tools for our outreach mission will be the deployment of interactive ab initio molecular dynamics (IAIMD) as a teaching tool.

IAIMD couples state-of-the-art ab initio molecular dynamics simulations (AIMD) with real-time user interaction – the user reaches into an AIMD trajectory and directly applies forces to individual atoms to modulate the progress of the trajectory. Force feedback is provided to the user by a haptic device, giving the user information on the ease or difficulty of a given atom-pulling motion. Alternatively, commodity virtual reality headsets (e.g. an Oculus Rift) can be used as an alternative peripheral, allowing users to gain an immersive visual experience with controller vibrations acting as a proxy for the haptic force.

While we view IAIMD as a rigorous research tool that could form the basis for molecular computer aided design (MolCAD), an important side-benefit is that it provides an extremely intuitive approach to teaching and learning chemistry.

Oculus Rift VR Headset as an alternative for haptic devices for IAIMD

Over the course of various demonstrations at conferences and in upper-level undergraduate classes at Stanford University in the past 3 years, we have developed a preliminary curriculum for IAIMD that covers topics from geometries, types of chemical bonds, molecular orbitals, conformational changes in organic and inorganic systems, acid-base chemistry, and competing reaction pathways in simple organic systems. This curriculum has been presented to both undergraduate students and high school students, enabling them to directly interact with real molecular systems modeled by first principles theory and test the limits of the underlying assumptions taught in their chemistry classes.

In Fall 2019, a dozen upper-level undergraduate students worked through our curriculum in an optional section of Chem 173, the physical chemistry course covering quantum mechanics at Stanford. We also taught a course titled "Learning Chemistry with Virtual Reality" to over 40 high school students (primarily 11th and 12th graders) at Stanford SPLASH in November 2019. In January 2020, we presented our curriculum to a broader audience when over fifteen 9th - 12th graders from a local high school visited our lab for a small workshop centered around IAIMD. Through the use of commodity gaming hardware and the presentation of curriculum tasks as "challenges", students quickly become engaged in testing the limits of their chemical knowledge. In fact, the most interesting moments during our workshops has occurred when students performed unexpected reactions, leading to in-depth discussions about their underlying assumptions and the pitfalls of traditional ball-and-stick molecular modeling kits.

As we continue to improve our curriculum, we will expand our outreach efforts to bring IAIMD into more classrooms, including general or organic chemistry courses for lower-level undergraduate students at Stanford, and visiting more high schools in the Bay Area. We believe that it is important to students to gain this picture very early in their chemistry training, and so we will also explore deploying IAIMD in introductory physical science courses (typically conducted in 8th or 9th grade), as we determine the reception, standard questions, and feedback from the older students.

We are also actively developing a cloud-based server for the electronic structure and ab initio molecular dynamics so it will soon be possible for high schools and small colleges in the area to use a dedicated server for the ab initio molecular dynamics. Combined with the use of VR headsets, this means that schools will be able to run IAIMD on a gaming laptop (with a fast internet connection). Software packages for our cloud-based server and releases of our IAIMD visualization platform are freely available on the Martinez group website, and we will continue to try and lower the technical specifications required to run these simulations so that they can be used in as many classrooms as possible.