I am a software scientist working at the Molecular Sciences Software Institute (MolSSI), on the Blacksburg campus of Virginia Tech. Broadly speaking, my work and research focus mainly on electronic structure theories, that is, mathematical models for the behavior of molecules and molecular clusters, and the computer implementations thereof. See my list of publications here to see what I’ve worked on. Partly in relation to my scientific interests, I am also involved as a package maintainer in the Fedora project, as it makes installing necessary software on computing clusters very easy. For more information on that, see my Fedora homepage.
A brief history: I got my PhD in theoretical physics at the Department of Physics of the University of Helsinki in 2013. Having studied a wide range of physics during my MSc and PhD, I found my main interests lied in two things: quantum mechanics and scientific computing. These two are united in quantum chemistry, which I became interested in during my graduate studies. Pursuing this direction further, I did a postdoctorate stint 2013-2014 at the Department of Applied Physics at Aalto University. Next, I was at Lawrence Berkeley National Laboratory for three years 2014-2017, working in the Martin Head-Gordon group at University of California, Berkeley. I returned back to Helsinki in the fall of 2017, thanks to a three-year, independent Academy of Finland postdoctoral fellowship. I joined MolSSI in the fall of 2020.
I enjoy getting my hands dirty with writing (or debugging) code. One of my main works has been ERKALE, which is a Hartree-Fock / density-functional theory self-consistent field program I wrote during my PhD, which focuses on the modeling of x-ray properties. I’d be happy to hear if you have found the program useful. I’m also one of the authors of the Libxc library of exchange-correlation functionals for density functional theory. In addition, I have made contributions to Q-Chem, Psi4, and PySCF. The work I did back in Helsinki was mostly focused on finite element approaches to electronic structure theory. This resulted in the HelFEM program for accurate calculations on atoms and diatomic molecules at the Hartree-Fock / density-functional level of theory.