Collaborations
My collaborations span across the disciplines and include application scientists, mathematicians and computer scientists alike. Recently I have joint multiple interdisciplinary research initiatives in which I take a mediating role between the involved communities, for example by providing interdisciplinary software platforms, such as the DensityFunctional ToolKit (DFTK), in which our efforts can be bundled in one code base.
Member in crossdepartmental initiatives

Center for Exascale Simulation of Material Interfaces in Extreme Environments, Massachusetts Institute of Technology.
Research initiative advancing stateoftheart firstprinciple simulations by connecting method development with (a) advances in programming languages, compiler technologies and performance engineering tools and (b) underpinning them with rigorous approaches to statistical inference and uncertainty quantification (UQ). On the former aspect I collaborate with the JuliaLab of Alan Edelman to developing a composable automatically differentiable software for molecular dynamics simulations and on the latter with the group of Youssef Marzouk on uncertainty quantification in firstprinciples simulations. 
Accelerated Computational Electrochemical systems Discovery, Carnegie Mellon University, Julia Computing and Citrine Informatics.
Project centred around discovering novel materials for electrochemical catalysis and lithium batteries based on highthroughput screening. The developed workflow includes novel numerical methods, surrogate modelling for electrocatalytic reaction networks, advances in data warehousing and analysis and the integration of automatised experimental pipelines. I collaborate with the group of Venkat Viswanathan on developing a firstprinciples screening pipeline for novel battery electrolytes. 
Extremescale Mathematicallybased Computational Chemistry, Sorbonne University, Inria Paris and École des Ponts ParisTech.
Interdisciplinary initiative to advance the state of the art in firstprinciple simulations by integrating recent advances in numerical linear algebra (e.g. lowrank factorisations, randomised methods, GPU acceleration) and numerical analysis (e.g. a posteriori error estimation) into stateoftheart moleculardynamics and electronicstructure methods. Continuing from my PostDoc I participate in the development of blackbox densityfunctional theory methods and a posteriori error estimates, mainly working with Eric Cancès and Antoine Levitt.
Key collaborators
The topic of collaboration is sketched by a few keywords in each case.
 Eric Cancès (Numerical analysis, École des Ponts ParisTech):
A posteriori error analysis for electronicstructure simulations.  Andreas Dreuw (Theoretical chemistry, Heidelberg University): Computational spectroscopy based on algebraicdiagrammatic construction methods.
 MiSong Dupuy (Numerical analysis, Sorbonne University):
Anderson acceleration methods for selfconsistent field problems.  Alan Edelman (Computer science, Massachusetts Institute of Technology): Modern software development techniques for electronicstructure simulations / datadriven molecular dynamics.
 Thomas Fransson (Theoretical chemistry, KTH Stockholm):
Corevalence separation approximation and corelevel spectroscopy.  Youssef Marzouk (Uncertainty quantification, Massachusetts Institute of Technology): Uncertainty quantification in densityfunctional theory.
 Agnieszka Miedlar (Numerical analysis, University of Kansas):
Acceleration methods for nonlinear eigenvalue problems.  Antoine Levitt (Numerical analysis, Inria Paris):
Reliable blackbox algorithms for electronic structure simulations.  Uwe Naumann (Computer science, RWTH Aachen University):
Algorithmic differentiation in DFTK / densityfunctional theory simulations.  Wouter Ryssens (Nuclear physics, Free University of Brussels):
Numerical methods for nuclear densityfunctional theory.  Erik Tellgren (Theoretical chemistry, University of Oslo):
Numerical techniques to discover global minima in SCF methods.  Venkat Viswanathan (Mechanical engineering, Carnegie Mellon University): Computational discovery of novel lithium battery materials.