Challenges in large scale quantum mechanical calculations
Résumé
During the past decades, quantum mechanical methods have undergone an amazing transition
from pioneering investigations of experts into a wide range of practical applications, made by a vast
community of researchers. First principles calculations of systems containing up to a few hundred
atoms have become a standard in many branches of science. The sizes of the systems which can
be simulated have increased even further during recent years, and quantum-mechanical calculations
of systems up to many thousands of atoms are nowadays possible. This opens up new appealing
possibilities, in particular for interdisciplinary work, bridging together communities of different needs
and sensibilities. In this review we will present the current status of this topic, and will also give an
outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic
structure calculations, making this field an important working tool and bringing together researchers
of many different domains.
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