The aspiration to quantitatively access molecular properties and to qualitatively understand their implications has been a driving force of computer simulations of molecular matter since that time. In quantum chemistry, the mission in the last century was to calculate an energy and the molecular properties of a given, isolated molecular structure. As Per-Olov Löwdin has put it in a visionary perspective on the field 5 , "There seems to be a rather long way to go before we reach the mathematical goal of quantum chemistry, which is to be able to predict accurately the properties of a hypothetic polyatomic molecule …" Löwdin states in his "1967-Program" 6 written for the newly created International Journal of Quantum Chemistry that quantum chemistry "uses physical and chemical experience, deep going mathematical analysis and high speed electronic computers to achieve its results". Gavroglu and Simões 7 identify these as the four pillars on which the field has rested since its conception (See Fig. ) In the 20 th century, the interdisciplinary field of quantum chemistry was therefore drawn from thematic aspects of the different founding disciples. It has taken from physics the laws of quantum mechanics and light-matter interaction, from chemistry the conceptual laws of molecular structure and inspiration for problems and applications, from applied math mostly computational linear algebra, and finally, from computer science a focus on high-performance computing, both parallel and using accelerators such as general-purpose graphical processing units.