I am a researcher working at the Department of Chemistry at the University of Helsinki. 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. To see what I have worked on recently, please see my list of publications. 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 laptops, workstations and 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 the Molecular Sciences Software Institute (MolSSI) on the Blacksburg campus of Virginia Tech in the fall of 2020, from where I returned to Helsinki in the fall of 2022 to assume a five-year, independent Academy of Finland research fellowship.
I enjoy getting my hands dirty with writing (or debugging) code; click here for my contributions to open source. One of my first works was ERKALE, which is a Hartree-Fock / density-functional theory self-consistent field program I wrote during my PhD that focuses on the modeling of x-ray properties. I’m also the leading author of the Libxc library of exchange-correlation functionals for density functional theory. In addition, I have made contributions to Q-Chem, Psi4, and PySCF.
Recently, my work has shifted focus to finite element approaches to electronic structure theory. My previous fellowship in Helsinki resulted in the HelFEM program for accurate calculations on atoms and diatomic molecules at the Hartree-Fock / density-functional level of theory. I am still interested in accurate numerical approaches for cost-effective calculations, which is what is pursued in my current research program.