The Kitchin Research Group

larsen-2017-atomic-simul

This is a modern update on the Atomic Simulation Environment Python software. We have been using and contributing to this software for about 15 years now!

saravanan-2017-alchem-predic

This collaborative effort with the Keith group at UPitt and Anatole von Lilienfeld explored a novel approach to estimating adsorption energies on alloy surfaces.

xu-2017-first-princ

We used DFT calculations to understand epitaxial stabilization of titania films on strontium titanate surfaces.

wittkamper-2017-compet-growt

We previously predicted that tin oxide should be able to form in the columbite phase as an epitaxial film. In this paper our collaborators show that it can be done!

kitchin-2017-autom-data

This paper finally came out in print. It shows an automated approach to sharing data. Also, it may be the only paper with data hidden inside a picture of a library in the literature.

boes-2017-neural-networ

We used neural networks in conjunction with molecular dynamics and Monte Carlo simulations to model the coverage dependent adsorption of oxygen and initial oxidation of a Pd(111) surface.

boes-2017-model-segreg

We used neural networks in conjunction with Monte Carlo simulations to model segregation across composition space for a Au-Pd alloy.

geng-2017-first-princ

We used a cluster expansion with Monte Carlo simulations to resolve some inconsistencies in simulated Cu-Pd phase diagrams. There is an interesting transition from an fcc to bcc to fcc structure across the composition space that is subtle and difficult to compute.

1. Chen Wang, Akshay Tharval, John R. Kitchin, A density functional theory parameterized neural network model of zirconia, Accepted in Molecular Simulation, July 2017.
2. Hari Thirumalai, John R. Kitchin, Investigating the Reactivity of Single Atom Alloys using Density Functional Theory, Topics in Catalysis, Accepted November 2017.

I use my blog to share technical knowledge and news about the group. We had 48 blog posts in 2017. A lot of them were on some use of org-mode and Emacs. I also introduced a new exporter for org-mode to make jupyter notebooks. I spent November exploring automatic differentiation and applications of it to engineering problems. Visits to the site continue to grow. Here is the growth over the past two years. The big spike in Oct 2017 is from this article on Hacker News about one of my posts!

I continue to think that technical blogging is a valuable way to communicate technical knowledge. It provides an easy way to practice writing, and with comments enabled to get feedback on your ideas. It has taken several years to develop a style for doing this effectively that is useful to me, and to others. I have integrated my blog into Twitter so that new posts are automatically tweeted, which helps publicize the new posts.

It has some limitations, e.g. it is not obvious how to cite them in ways that are compatible with the current bibliometric driven assessment tools used in promotion and tenure. Overall, I find it very complementary to formal publications though, and I wish more people did it.

I was a little less active on Github this year than last year, especially this fall as I started my sabbatical. Github remains my goto version control service though, and we continue using it for everything from code development and paper writing to course serving.

scimax finally has more Github stars than jmax does!

Another year with over 100,000 minutes of Youtube watch time on our videos. org-mode is awesome was most popular, with almost 50,000 views. We have six videos with over 2500 views for the past year!

I have not made too many new videos this year. Hopefully there will be some new ones on the new features in scimax in the next year.