Quantenchemische Methoden im Leistungsvergleich: Stimmt die Richtung noch?

Abstract

benchmarking ·e xperiments ·quantum chemistry · theory Over the last years asubtle but profound change has taken place in chemical research. Electronic structure calculations have become ubiquitous,with much of the work published in the field today making use of theoretical results.T he chemistry curricula have also been accompanying this change, incorporating ag rowing number of courses on quantum chemistry and computational chemistry,s lowly but surely. Ther easons behind this quiet revolution are all well known. Thecomputing hardware has undergone significant developments ,s uch that even am obile phone surpasses the performance of computing clusters from 30 years back. This allows us to compute more and in less time,t ranslating into larger systems,l onger timescales.F urthermore,t he computer algorithms have improved significantly,e xpanding the realm of application and the quality of the calculations performed.